From 0a8635d8d68c4427d408c1ba60827f88253447a0 Mon Sep 17 00:00:00 2001 From: alkahest Date: Tue, 12 Dec 2023 13:41:31 +0000 Subject: [PATCH] Built site for alkahest@612556a --- alkahest/dev/articles/baseline.html | 34 +++- .../baseline_files/figure-html/asls-1.png | Bin 0 -> 71844 bytes alkahest/dev/articles/bibliography.html | 5 + alkahest/dev/articles/smoothing.html | 2 +- alkahest/dev/pkgdown.yml | 2 +- alkahest/dev/reference/Rplot004.png | Bin 9108 -> 9142 bytes alkahest/dev/reference/Rplot005.png | Bin 9789 -> 9884 bytes alkahest/dev/reference/Rplot006.png | Bin 10783 -> 8933 bytes alkahest/dev/reference/baseline_asls-1.png | Bin 0 -> 40934 bytes alkahest/dev/reference/baseline_asls.html | 162 ++++++++++++++++++ alkahest/dev/reference/baseline_linear.html | 1 + .../dev/reference/baseline_peakfilling.html | 9 +- .../dev/reference/baseline_polynomial.html | 1 + .../dev/reference/baseline_rollingball.html | 1 + .../dev/reference/baseline_rubberband.html | 1 + alkahest/dev/reference/baseline_snip.html | 1 + alkahest/dev/reference/index.html | 5 + alkahest/dev/reference/signal_correct.html | 29 +++- alkahest/dev/reference/smooth_loess-1.png | Bin 29463 -> 29346 bytes alkahest/dev/reference/smooth_loess-2.png | Bin 26197 -> 26262 bytes alkahest/dev/reference/smooth_loess-3.png | Bin 25655 -> 25743 bytes alkahest/dev/reference/smooth_loess-4.png | Bin 24964 -> 24961 bytes alkahest/dev/reference/smooth_loess-5.png | Bin 26828 -> 26801 bytes alkahest/dev/reference/smooth_loess-6.png | Bin 24517 -> 24751 bytes .../dev/reference/smooth_rectangular-1.png | Bin 28112 -> 29749 bytes .../dev/reference/smooth_rectangular-2.png | Bin 26184 -> 26843 bytes .../dev/reference/smooth_rectangular-3.png | Bin 25874 -> 26279 bytes .../dev/reference/smooth_rectangular-4.png | Bin 24936 -> 25049 bytes .../dev/reference/smooth_rectangular-5.png | Bin 26524 -> 27117 bytes .../dev/reference/smooth_rectangular-6.png | Bin 24737 -> 24615 bytes alkahest/dev/reference/smooth_savitzky-1.png | Bin 29436 -> 27885 bytes alkahest/dev/reference/smooth_savitzky-2.png | Bin 26440 -> 26212 bytes alkahest/dev/reference/smooth_savitzky-3.png | Bin 26187 -> 25820 bytes alkahest/dev/reference/smooth_savitzky-4.png | Bin 25055 -> 25079 bytes alkahest/dev/reference/smooth_savitzky-5.png | Bin 26995 -> 26519 bytes alkahest/dev/reference/smooth_savitzky-6.png | Bin 24648 -> 24757 bytes .../dev/reference/smooth_triangular-1.png | Bin 29342 -> 28946 bytes .../dev/reference/smooth_triangular-2.png | Bin 26401 -> 25987 bytes .../dev/reference/smooth_triangular-3.png | Bin 26225 -> 25872 bytes .../dev/reference/smooth_triangular-4.png | Bin 24952 -> 24842 bytes .../dev/reference/smooth_triangular-5.png | Bin 26855 -> 26900 bytes .../dev/reference/smooth_triangular-6.png | Bin 24717 -> 24782 bytes alkahest/dev/reference/smooth_whittaker-1.png | Bin 28555 -> 28497 bytes alkahest/dev/reference/smooth_whittaker-2.png | Bin 26091 -> 26356 bytes alkahest/dev/reference/smooth_whittaker-3.png | Bin 25217 -> 25920 bytes alkahest/dev/reference/smooth_whittaker-4.png | Bin 24910 -> 25063 bytes alkahest/dev/reference/smooth_whittaker-5.png | Bin 27193 -> 27184 bytes alkahest/dev/reference/smooth_whittaker-6.png | Bin 26242 -> 24457 bytes alkahest/dev/search.json | 2 +- alkahest/dev/sitemap.xml | 3 + 50 files changed, 244 insertions(+), 14 deletions(-) create mode 100644 alkahest/dev/articles/baseline_files/figure-html/asls-1.png create mode 100644 alkahest/dev/reference/baseline_asls-1.png create mode 100644 alkahest/dev/reference/baseline_asls.html diff --git a/alkahest/dev/articles/baseline.html b/alkahest/dev/articles/baseline.html index ee5035a82..a13eb93d1 100644 --- a/alkahest/dev/articles/baseline.html +++ b/alkahest/dev/articles/baseline.html @@ -89,7 +89,7 @@

N. Frerebeau

-

2023-12-11

+

2023-12-12

Source: vignettes/baseline.Rmd
baseline.Rmd
@@ -157,10 +157,34 @@

Polynomial baseline -

Rolling Ball baseline +

Asymmetric Least Squares Smoothing

 ## Plot spectrum
+plot(XRD, type = "l", ylim = ylim, xlab = "Energy (keV)", ylab = "Count")
+abline(h = 0, lty = "dashed")
+
+## AsLS baseline
+baseline <- baseline_asls(XRD, p = 0.005, lambda = 10^7)
+
+## Plot the baseline
+lines(baseline, col = "red")
+
+## Correct spectrum
+corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE)
+
+lines(corrected, col = "blue")
+
+Asymmetric Least Squares Smoothing.

+Asymmetric Least Squares Smoothing. +

+
+ +
+

Rolling Ball baseline +

+
+## Plot spectrum
 plot(XRD, type = "l", ylim = ylim, xlab = expression(2*theta), ylab = "Count")
 abline(h = 0, lty = "dashed")
 
@@ -183,7 +207,7 @@ 

Rolling Ball baseline

Rubberband baseline

-
+
 ## Plot spectrum
 plot(XRD, type = "l", ylim = ylim, xlab = expression(2*theta), ylab = "Count")
 abline(h = 0, lty = "dashed")
@@ -207,7 +231,7 @@ 

Rubberband baseline

SNIP baseline

-
+
 ## Plot spectrum
 plot(XRD, type = "l", ylim = ylim, xlab = expression(2*theta), ylab = "Count")
 abline(h = 0, lty = "dashed")
@@ -231,7 +255,7 @@ 

SNIP baseline

4S Peak Filling

-
+
 ## Plot spectrum
 plot(XRD, type = "l", ylim = ylim, xlab = "Energy (keV)", ylab = "Count")
 abline(h = 0, lty = "dashed")
diff --git a/alkahest/dev/articles/baseline_files/figure-html/asls-1.png b/alkahest/dev/articles/baseline_files/figure-html/asls-1.png
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diff --git a/alkahest/dev/articles/bibliography.html b/alkahest/dev/articles/bibliography.html
index d9ea2579f..96ee994d4 100644
--- a/alkahest/dev/articles/bibliography.html
+++ b/alkahest/dev/articles/bibliography.html
@@ -109,6 +109,11 @@ 

Comprehensive list of Eilers, Paul H. C. 2003. “A Perfect Smoother.” Analytical Chemistry 75 (14): 3631–36. https://doi.org/10.1021/ac034173t.

+
+Eilers, Paul H. C., and Hans F. M. Boelens. 2005. “Baseline +Correction with Asymmetric Least Squares +Smoothing.” October 21, 2005. +
Gorry, Peter A. 1990. “General Least-Squares Smoothing and Differentiation by the Convolution (Savitzky-Golay) diff --git a/alkahest/dev/articles/smoothing.html b/alkahest/dev/articles/smoothing.html index 2e3b3b2c6..80f5c13b9 100644 --- a/alkahest/dev/articles/smoothing.html +++ b/alkahest/dev/articles/smoothing.html @@ -89,7 +89,7 @@

N. Frerebeau

-

2023-12-11

+

2023-12-12

Source: vignettes/smoothing.Rmd
smoothing.Rmd
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HcmV?d00001 diff --git a/alkahest/dev/reference/baseline_asls.html b/alkahest/dev/reference/baseline_asls.html new file mode 100644 index 000000000..6b868f1ad --- /dev/null +++ b/alkahest/dev/reference/baseline_asls.html @@ -0,0 +1,162 @@ + +Asymmetric Least Squares Smoothing — baseline_asls • alkahest

+ Skip to contents + + +
+
+
+ +
+

Baseline estimation with asymmetric least squares smoothing.

+
+ +
+

Usage

+
baseline_asls(x, y, ...)
+
+# S4 method for numeric,numeric
+baseline_asls(x, y, p = 0.01, lambda = 10^4, stop = 100)
+
+# S4 method for ANY,missing
+baseline_asls(x, p = 0.01, lambda = 10^4, stop = 100)
+
+ +
+

Arguments

+
x, y
+

A numeric vector. If y is missing, an attempt is made to +interpret x in a suitable way (see grDevices::xy.coords()).

+ + +
...
+

Currently not used.

+ + +
p
+

A length-one numeric vector giving the asymmetry +(\(0.001 < p < 0.1\) is a good choice for a signal with positive peaks).

+ + +
lambda
+

A length-one numeric vector giving the smoothing parameter.

+ + +
stop
+

An integer giving the stopping rule (i.e. maximum number of +iterations).

+ +
+
+

Value

+ + +

Returns a list with two components x and y.

+
+
+

References

+

Eilers, P. H. C. & Boelens, H. F. M. (2005). Baseline Correction with +Asymmetric Least Squares Smoothing.

+
+
+

See also

+ +
+
+

Author

+

P. H. C. Eilers and H. F. M. Boelens (original Matlab code)

+
+ +
+

Examples

+
## X-ray diffraction
+data("XRD")
+
+## Subset from 20 to 70 degrees
+XRD <- signal_select(XRD, from = 20, to = 70)
+
+## Plot spectrum
+plot(XRD, type = "l", xlab = expression(2*theta), ylab = "Count")
+
+## Polynomial baseline
+baseline <- baseline_asls(XRD, p = 0.005, lambda = 10^7)
+
+lines(baseline, type = "l", col = "red")
+
+
+
+
+ + +
+ + + +
+ + + + + + + diff --git a/alkahest/dev/reference/baseline_linear.html b/alkahest/dev/reference/baseline_linear.html index 5cc2ef884..00de8211d 100644 --- a/alkahest/dev/reference/baseline_linear.html +++ b/alkahest/dev/reference/baseline_linear.html @@ -94,6 +94,7 @@

Value

See also

signal_correct()

Other baseline estimation methods: +baseline_asls(), baseline_peakfilling(), baseline_polynomial(), baseline_rollingball(), diff --git a/alkahest/dev/reference/baseline_peakfilling.html b/alkahest/dev/reference/baseline_peakfilling.html index f405064d6..b4d4bc4c7 100644 --- a/alkahest/dev/reference/baseline_peakfilling.html +++ b/alkahest/dev/reference/baseline_peakfilling.html @@ -88,7 +88,7 @@

Argumentsnumeric vector givging the umber of buckets to +

A length-one numeric vector giving the umber of buckets to divide x into.

@@ -107,6 +107,12 @@

Argumentssmooth_whittaker())? If TRUE, Matrix is required.

+
+

Value

+ + +

Returns a list with two components x and y.

+

References

Liland, K. H. (2015). 4S Peak Filling - baseline estimation by iterative @@ -117,6 +123,7 @@

ReferencesSee also

signal_correct(), smooth_whittaker()

Other baseline estimation methods: +baseline_asls(), baseline_linear(), baseline_polynomial(), baseline_rollingball(), diff --git a/alkahest/dev/reference/baseline_polynomial.html b/alkahest/dev/reference/baseline_polynomial.html index 9f4c9b04b..f765dd305 100644 --- a/alkahest/dev/reference/baseline_polynomial.html +++ b/alkahest/dev/reference/baseline_polynomial.html @@ -111,6 +111,7 @@

ReferencesSee also

signal_correct()

Other baseline estimation methods: +baseline_asls(), baseline_linear(), baseline_peakfilling(), baseline_rollingball(), diff --git a/alkahest/dev/reference/baseline_rollingball.html b/alkahest/dev/reference/baseline_rollingball.html index 5f15d0d2f..71ef196b8 100644 --- a/alkahest/dev/reference/baseline_rollingball.html +++ b/alkahest/dev/reference/baseline_rollingball.html @@ -115,6 +115,7 @@

ReferencesSee also

signal_correct()

Other baseline estimation methods: +baseline_asls(), baseline_linear(), baseline_peakfilling(), baseline_polynomial(), diff --git a/alkahest/dev/reference/baseline_rubberband.html b/alkahest/dev/reference/baseline_rubberband.html index cd3a93b88..fb1eca1bc 100644 --- a/alkahest/dev/reference/baseline_rubberband.html +++ b/alkahest/dev/reference/baseline_rubberband.html @@ -112,6 +112,7 @@

Note

See also

signal_correct()

Other baseline estimation methods: +baseline_asls(), baseline_linear(), baseline_peakfilling(), baseline_polynomial(), diff --git a/alkahest/dev/reference/baseline_snip.html b/alkahest/dev/reference/baseline_snip.html index 7bf9a1256..378eba6ac 100644 --- a/alkahest/dev/reference/baseline_snip.html +++ b/alkahest/dev/reference/baseline_snip.html @@ -120,6 +120,7 @@

ReferencesSee also

signal_correct()

Other baseline estimation methods: +baseline_asls(), baseline_linear(), baseline_peakfilling(), baseline_polynomial(), diff --git a/alkahest/dev/reference/index.html b/alkahest/dev/reference/index.html index 0862f2036..d10544c93 100644 --- a/alkahest/dev/reference/index.html +++ b/alkahest/dev/reference/index.html @@ -105,6 +105,11 @@

Baseline Estimationbaseline_asls() + +
Asymmetric Least Squares Smoothing
+
+ baseline_linear()
Linear Baseline Estimation
diff --git a/alkahest/dev/reference/signal_correct.html b/alkahest/dev/reference/signal_correct.html index 8953728b8..2f802499c 100644 --- a/alkahest/dev/reference/signal_correct.html +++ b/alkahest/dev/reference/signal_correct.html @@ -62,10 +62,19 @@

Usage
signal_correct(x, y, ...)
 
 # S4 method for numeric,numeric
-signal_correct(x, y, method = c("linear", "rubberband", "SNIP", "4S"), ...)
+signal_correct(
+  x,
+  y,
+  method = c("linear", "polynomial", "asls", "rollingball", "rubberband", "SNIP", "4S"),
+  ...
+)
 
 # S4 method for ANY,missing
-signal_correct(x, method = c("linear", "rubberband", "SNIP", "4S"), ...)
+signal_correct( + x, + method = c("linear", "polynomial", "asls", "rollingball", "rubberband", "SNIP", "4S"), + ... +)

@@ -81,8 +90,7 @@

Argumentscharacter string specifying the method for baseline -estimation. It must be one of "linear", "rubberband", "SNIP" or "4S" -(see details). Any unambiguous substring can be given.

+estimation (see details). Any unambiguous substring can be given.

@@ -93,9 +101,20 @@

Value

Details

-

Available methods for baseline estimation:

linear
+

Available methods for baseline estimation:

asls
+

Asymmetric Least Squares Smoothing (see baseline_asls()).

+ +
linear

Linear baseline estimation (see baseline_linear()).

+
polynomial
+

Polynomial baseline estimation (see +baseline_polynomial()).

+ +
rollingball
+

Rolling ball baseline estimation (see +baseline_rollingball()).

+
rubberband

Rubberband baseline estimation (see baseline_rubberband()).

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A BibTeX entry for LaTeX users is @Manual{, author = {Nicolas Frerebeau}, title = {{alkahest: Pre-Processing XY Data from Experimental Methods}}, year = {2023}, organization = {Université Bordeaux Montaigne}, address = {Pessac, France}, note = {R package version 1.1.1}, url = {https://packages.tesselle.org/alkahest/}, doi = {10.5281/zenodo.7081524}, } This package is a part of the tesselle project ."},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"installation","dir":"","previous_headings":"","what":"Installation","title":"Pre-Processing XY Data from Experimental Methods","text":"can install released version alkahest CRAN : development version GitHub :","code":"install.packages(\"alkahest\") # install.packages(\"remotes\") remotes::install_github(\"tesselle/alkahest\")"},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"usage","dir":"","previous_headings":"","what":"Usage","title":"Pre-Processing XY Data from Experimental Methods","text":"alkahest expects input data simplest form (two-column matrix data frame, two-element list two numeric vectors).","code":"## Load the package library(alkahest) ## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") ## Simulate data set.seed(12345) x <- seq(-4, 4, length = 100) y <- dnorm(x) z <- y + rnorm(100, mean = 0, sd = 0.01) # Add some noise ## Plot raw data plot(x, z, type = \"l\", xlab = \"\", ylab = \"\", main = \"Raw data\") lines(x, y, type = \"l\", lty = 2, col = \"red\") ## Savitzky–Golay filter smooth <- smooth_savitzky(x, z, m = 21, p = 2) plot(smooth, type = \"l\", xlab = \"\", ylab = \"\", main = \"Savitzky–Golay filter\") lines(x, y, type = \"l\", lty = 2, col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"contributing","dir":"","previous_headings":"","what":"Contributing","title":"Pre-Processing XY Data from Experimental Methods","text":"Please note alkahest project released Contributor Code Conduct. contributing project, agree abide terms.","code":""},{"path":[]},{"path":[]},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":null,"dir":"Reference","previous_headings":"","what":"Gamma-Ray Spectrometry — BEGe","title":"Gamma-Ray Spectrometry — BEGe","text":"Gamma-Ray Spectrometry","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Gamma-Ray Spectrometry — BEGe","text":"","code":"BEGe"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Gamma-Ray Spectrometry — BEGe","text":"data.frame 8192 rows (channels) 2 variables. energy (keV) count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Gamma-Ray Spectrometry — BEGe","text":"","code":"data(\"BEGe\") plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":null,"dir":"Reference","previous_headings":"","what":"Gamma-Ray Spectrometry — LaBr","title":"Gamma-Ray Spectrometry — LaBr","text":"Gamma-Ray Spectrometry","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Gamma-Ray Spectrometry — LaBr","text":"","code":"LaBr"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Gamma-Ray Spectrometry — LaBr","text":"data.frame 1024 rows (channels) 2 variables. energy (keV) count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Gamma-Ray Spectrometry — LaBr","text":"","code":"data(\"LaBr\") plot(LaBr, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":null,"dir":"Reference","previous_headings":"","what":"Powder X-ray Diffraction — XRD","title":"Powder X-ray Diffraction — XRD","text":"Powder X-ray Diffraction","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Powder X-ray Diffraction — XRD","text":"","code":"XRD"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Powder X-ray Diffraction — XRD","text":"data.frame 2989 rows 2 variables. theta count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Powder X-ray Diffraction — XRD","text":"","code":"data(\"XRD\") plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/alkahest-package.html","id":null,"dir":"Reference","previous_headings":"","what":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","title":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","text":"lightweight, dependency-free toolbox pre-processing XY data experimental methods (.e. signal can measured along continuous variable). package provides methods baseline estimation correction, smoothing, normalization, integration peaks detection. Baseline correction methods includes polynomial fitting described Lieber Mahadevan-Jansen (2003) doi:10.1366/000370203322554518 , Rolling Ball algorithm Kneen Annegarn (1996) doi:10.1016/0168-583X(95)00908-6 , SNIP algorithm Ryan et al. (1988) doi:10.1016/0168-583X(88)90063-8 , 4S Peak Filling Liland (2015) doi:10.1016/j.mex.2015.02.009 .","code":""},{"path":[]},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/alkahest-package.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","text":"Full list authors contributors (alphabetic order) Package maintainer Nicolas Frerebeaunicolas.frerebeau@u-bordeaux-montaigne.fr Archéosciences Bordeaux (UMR 6034) Maison de l'Archéologie Université Bordeaux Montaigne 33607 Pessac cedex France","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":null,"dir":"Reference","previous_headings":"","what":"Linear Baseline Estimation — baseline_linear","title":"Linear Baseline Estimation — baseline_linear","text":"Linear Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Linear Baseline Estimation — baseline_linear","text":"","code":"baseline_linear(x, y, ...) # S4 method for numeric,numeric baseline_linear(x, y, points = range(x)) # S4 method for ANY,missing baseline_linear(x, points = range(x))"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Linear Baseline Estimation — baseline_linear","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. points numeric vector specifying data points used fitting process (x unit).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Linear Baseline Estimation — baseline_linear","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Linear Baseline Estimation — baseline_linear","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Linear Baseline Estimation — baseline_linear","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Linear baseline baseline <- baseline_linear(XRD, points = c(25, 34)) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD$count <- XRD$count - baseline$y plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":null,"dir":"Reference","previous_headings":"","what":"4S Peak Filling — baseline_peakfilling","title":"4S Peak Filling — baseline_peakfilling","text":"Baseline estimation iterative mean suppression.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"4S Peak Filling — baseline_peakfilling","text":"","code":"baseline_peakfilling(x, y, ...) # S4 method for numeric,numeric baseline_peakfilling(x, y, n, m, by = 10, lambda = 1600, d = 2, sparse = FALSE) # S4 method for ANY,missing baseline_peakfilling(x, n, m, by = 10, lambda = 1600, d = 2, sparse = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"4S Peak Filling — baseline_peakfilling","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. n integer value giving number iterations. m odd integer giving half window size. length-one numeric vector givging umber buckets divide x . lambda integer giving smoothing parameter. larger lambda , smoother curve (see smooth_whittaker()). d integer specifying order penalty (see smooth_whittaker()). sparse logical scalar: sparse matrices used computation (see smooth_whittaker())? TRUE, Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"4S Peak Filling — baseline_peakfilling","text":"Liland, K. H. (2015). 4S Peak Filling - baseline estimation iterative mean suppression. MethodsX, 2, 135-140. doi:10.1016/j.mex.2015.02.009 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"4S Peak Filling — baseline_peakfilling","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"4S Peak Filling — baseline_peakfilling","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":null,"dir":"Reference","previous_headings":"","what":"Polynomial Baseline Estimation — baseline_polynomial","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Polynomial Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"","code":"baseline_polynomial(x, y, ...) # S4 method for numeric,numeric baseline_polynomial(x, y, d = 3, tolerance = 0.001, stop = 100) # S4 method for ANY,missing baseline_polynomial(x, d = 3, tolerance = 0.001, stop = 100)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. d integer giving degree polynomial. Must less number unique points. tolerance numeric scalar giving tolerance difference iterations. stop integer giving stopping rule (.e. maximum number iterations).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Lieber, C. . Mahadevan-Jansen, . (2003). Automated Method Subtraction Fluorescence Biological Raman Spectra. Applied Spectroscopy, 57(11): 1363-67. doi:10.1366/000370203322554518 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"","code":"## X-ray diffraction data(\"XRD\") ## Subset from 20 to 70 degrees XRD <- signal_select(XRD, from = 20, to = 70) ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Polynomial baseline baseline <- baseline_polynomial(XRD, d = 4, tolerance = 0.02, stop = 1000) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":null,"dir":"Reference","previous_headings":"","what":"Rolling Ball Baseline Estimation — baseline_rollingball","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Rolling Ball Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"","code":"baseline_rollingball(x, y, ...) # S4 method for numeric,numeric baseline_rollingball(x, y, m, s) # S4 method for ANY,missing baseline_rollingball(x, m, s)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()) minimization/maximization. s odd integer giving window size (.e. number adjacent points used; see window_sliding()) smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Kneen, M. . Annegarn, H. J. (1996). Algorithm Fitting XRF, SEM PIXE X-Ray Spectra Backgrounds. Nuclear Instruments Methods Physics Research Section B: Beam Interactions Materials Atoms, 109/110: 209-213. doi:10.1016/0168-583X(95)00908-6 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"","code":"## X-ray diffraction data(\"XRD\") ## Subset from 20 to 70 degrees XRD <- signal_select(XRD, from = 20, to = 70) ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Rolling Ball baseline baseline <- baseline_rollingball(XRD, m = 201, s = 151) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":null,"dir":"Reference","previous_headings":"","what":"Rubberband Baseline Estimation — baseline_rubberband","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"Rubberband Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"","code":"baseline_rubberband(x, y, ...) # S4 method for numeric,numeric baseline_rubberband(x, y, noise = 0, spline = TRUE, ...) # S4 method for ANY,missing baseline_rubberband(x, noise = 0, spline = TRUE, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::smooth.spline(). noise length-one numeric vector giving noise level. used method \"rubberband\". spline logical scalar: spline interpolation support points used instead linear interpolation? used method \"rubberband\".","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"convex envelope spectrum determined baseline estimated part convex envelope lying spectrum. Note rubber band enter concave regions () spectrum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"baseline_rubberband() slightly modified C. Beleites' hyperSpec::spc.rubberband().","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rubberband baseline baseline <- baseline_rubberband(BEGe) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":null,"dir":"Reference","previous_headings":"","what":"SNIP Baseline Estimation — baseline_snip","title":"SNIP Baseline Estimation — baseline_snip","text":"Sensitive Nonlinear Iterative Peak clipping algorithm.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"SNIP Baseline Estimation — baseline_snip","text":"","code":"baseline_snip(x, y, ...) # S4 method for numeric,numeric baseline_snip(x, y, LLS = FALSE, decreasing = FALSE, n = 100) # S4 method for ANY,missing baseline_snip(x, LLS = FALSE, decreasing = FALSE, n = 100)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"SNIP Baseline Estimation — baseline_snip","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. LLS logical scalar: LLS operator applied x employing SNIP algorithm? used method \"SNIP\". decreasing logical scalar: decreasing clipping window used? n integer value giving number iterations.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"SNIP Baseline Estimation — baseline_snip","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"SNIP Baseline Estimation — baseline_snip","text":"Morháč, M., Kliman, J., Matoušek, V., Veselský, M. & Turzo, . (1997). Background elimination methods multidimensional gamma-ray spectra. Nuclear Instruments Methods Physics Research Section : Accelerators, Spectrometers, Detectors Associated Equipment, 401(1), p. 113-132. doi:10.1016/S0168-9002(97)01023-1 Morháč, M. & Matoušek, V. (2008). Peak Clipping Algorithms Background Estimation Spectroscopic Data. Applied Spectroscopy, 62(1), p. 91-106. doi:10.1366/000370208783412762 Ryan, C. G., Clayton, E., Griffin, W. L., Sie, S. H. & Cousens, D. R. (1988). SNIP, statistics-sensitive background treatment quantitative analysis PIXE spectra geoscience applications. Nuclear Instruments Methods Physics Research Section B: Beam Interactions Materials Atoms, 34(3), p. 396-402. doi:10.1016/0168-583X(88)90063-8","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"SNIP Baseline Estimation — baseline_snip","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"SNIP Baseline Estimation — baseline_snip","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## SNIP baseline baseline <- baseline_snip(BEGe, LLS = FALSE, decreasing = FALSE, n = 100) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":null,"dir":"Reference","previous_headings":"","what":"Rectangle Rule — integrate_rectangle","title":"Rectangle Rule — integrate_rectangle","text":"Approximates definite integral using rectangle rule.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rectangle Rule — integrate_rectangle","text":"","code":"integrate_rectangle(x, y, ...) # S4 method for numeric,numeric integrate_rectangle(x, y, right = FALSE) # S4 method for ANY,missing integrate_rectangle(x, right = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rectangle Rule — integrate_rectangle","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. right logical scalar: right rule used instead left rule?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rectangle Rule — integrate_rectangle","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rectangle Rule — integrate_rectangle","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rectangle Rule — integrate_rectangle","text":"","code":"## Calculate the area under the sine curve from 0 to pi # integrate(f = function(x) x^3, lower = 0, upper = 2) x <- seq(0, 2, len = 101) y <- x^3 plot(x, y, type = \"l\") integrate_rectangle(x, y, right = FALSE) # 3.9204 #> [1] 3.9204 integrate_rectangle(x, y, right = TRUE) # 4.0804 #> [1] 4.0804 integrate_trapezoid(x, y) # 4.0004 #> [1] 4.0004"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":null,"dir":"Reference","previous_headings":"","what":"Trapezoidal Rule — integrate_trapezoid","title":"Trapezoidal Rule — integrate_trapezoid","text":"Approximates definite integral using trapezoidal rule.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Trapezoidal Rule — integrate_trapezoid","text":"","code":"integrate_trapezoid(x, y, ...) # S4 method for numeric,numeric integrate_trapezoid(x, y) # S4 method for ANY,missing integrate_trapezoid(x)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Trapezoidal Rule — integrate_trapezoid","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Trapezoidal Rule — integrate_trapezoid","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Trapezoidal Rule — integrate_trapezoid","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Trapezoidal Rule — integrate_trapezoid","text":"","code":"## Calculate the area under the sine curve from 0 to pi # integrate(f = function(x) x^3, lower = 0, upper = 2) x <- seq(0, 2, len = 101) y <- x^3 plot(x, y, type = \"l\") integrate_rectangle(x, y, right = FALSE) # 3.9204 #> [1] 3.9204 integrate_rectangle(x, y, right = TRUE) # 4.0804 #> [1] 4.0804 integrate_trapezoid(x, y) # 4.0004 #> [1] 4.0004"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":null,"dir":"Reference","previous_headings":"","what":"Strip XRD ka2 — ka2_strip_penalized","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Strip XRD ka2","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Strip XRD ka2 — ka2_strip_penalized","text":"","code":"ka2_strip_penalized(x, y, ...) # S4 method for numeric,numeric ka2_strip_penalized( x, y, lambda, wave = c(1.5406, 1.54443), tau = 0.5, nseg = 1, progress = interactive() ) # S4 method for ANY,missing ka2_strip_penalized( x, lambda, wave = c(1.5406, 1.54443), tau = 0.5, nseg = 1, progress = interactive() )"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Strip XRD ka2 — ka2_strip_penalized","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. wave length-two numeric vector giving characteristic wavelengths anode material (defaults copper). tau length-one numeric vector giving ratio \\(\\alpha\\)1 \\(\\alpha\\)2 line intensities (defaults 1/2). nseg length-one numeric vector specifying number equally sized segments B-spline basis matrix computation. progress logical scalar: progress bar displayed?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Strip XRD ka2 — ka2_strip_penalized","text":"de Rooi, J. J., van der Pers, N. M., Hendrikx, R. W. ., Delhez, R., Böttger . J. Eilers, P. H. C. (2014). Smoothing X-ray diffraction data Ka2 elimination using penalized likelihood composite link model. Journal Applied Crystallography, 47: 852-860. doi:10.1107/S1600576714005809","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Strip XRD ka2 — ka2_strip_penalized","text":"J. J. de Rooi et al. (original R code).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Strip XRD ka2 — ka2_strip_penalized","text":"","code":"if (FALSE) { ## X-ray diffraction data(\"XRD\") ## Subset from 20 to 40 degrees XRD <- signal_select(XRD, from = 20, to = 40) ## Plot diffractogram plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Penalized likelihood smoothing lambda <- seq(from = 1, to = 8, length.out = 40) lambda <- 10^lambda likelihood <- smooth_likelihood(XRD, lambda = lambda, d = 3) lines(likelihood, col = \"red\") ## Strip ka2 ka2 <- ka2_strip_penalized(XRD, lambda = lambda, tau = 0.5, nseg = 1) lines(ka2, col = \"blue\") }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":null,"dir":"Reference","previous_headings":"","what":"Find Peaks — peaks_find","title":"Find Peaks — peaks_find","text":"Finds local maxima sequential data.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Find Peaks — peaks_find","text":"","code":"peaks_find(x, y, ...) # S4 method for numeric,numeric peaks_find(x, y, method = \"MAD\", SNR = 2, m = NULL, ...) # S4 method for ANY,missing peaks_find(x, method = \"MAD\", SNR = 2, m = NULL, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Find Peaks — peaks_find","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed internal methods. method character string specifying method used background noise estimation (see ). SNR integer giving signal--noise-ratio peak detection (see ). m odd integer giving window size (.e. number adjacent points used). NULL, 5% data points used half window size.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Find Peaks — peaks_find","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Find Peaks — peaks_find","text":"local maximum highest one given window higher \\(SNR \\times noise\\) recognized peak. following methods available noise estimation: MAD Median Absolute Deviation. Note improve peak detection, may helpful smooth data remove baseline beforehand.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Find Peaks — peaks_find","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series. Adapted Stasia Grinberg's findPeaks function.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Find Peaks — peaks_find","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Find Peaks — peaks_find","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") abline(h = attr(peaks, \"noise\"), lty = 2) # noise threshold ## Half-Width at Half-Maximum x <- seq(-4, 4, length = 1000) y <- dnorm(x) peaks_fwhm(x, y, center = 0) # Expected: 2 * sqrt(2 * log(2)) #> [1] 2.354354"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":null,"dir":"Reference","previous_headings":"","what":"Half-Width at Half-Maximum — peaks_fwhm","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"Estimates Half-Width Half-Maximum (FWHM) given peak.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"","code":"peaks_fwhm(x, y, ...) # S4 method for numeric,numeric peaks_fwhm(x, y, center) # S4 method for ANY,missing peaks_fwhm(x, center)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. center numeric value giving peak position x units.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"numeric value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"tries get smallest possible estimate.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") abline(h = attr(peaks, \"noise\"), lty = 2) # noise threshold ## Half-Width at Half-Maximum x <- seq(-4, 4, length = 1000) y <- dnorm(x) peaks_fwhm(x, y, center = 0) # Expected: 2 * sqrt(2 * log(2)) #> [1] 2.354354"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":null,"dir":"Reference","previous_headings":"","what":"Replace Negative Values — replace_negative","title":"Replace Negative Values — replace_negative","text":"Replace Negative Values","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Replace Negative Values — replace_negative","text":"","code":"replace_negative(x, y, ...) # S4 method for numeric,numeric replace_negative(x, y, value = 0) # S4 method for ANY,missing replace_negative(x, value = 0)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Replace Negative Values — replace_negative","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed threshold. value numeric value replace negative values.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Replace Negative Values — replace_negative","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Replace Negative Values — replace_negative","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":null,"dir":"Reference","previous_headings":"","what":"Replace Values Below a Given Threshold — replace_threshold","title":"Replace Values Below a Given Threshold — replace_threshold","text":"Replace Values Given Threshold","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Replace Values Below a Given Threshold — replace_threshold","text":"","code":"replace_threshold(x, y, threshold, ...) # S4 method for numeric,numeric,`function` replace_threshold(x, y, threshold, value = 0, ...) # S4 method for ANY,missing,`function` replace_threshold(x, threshold, value = 0, ...) # S4 method for numeric,numeric,numeric replace_threshold(x, y, threshold, value = 0, ...) # S4 method for ANY,missing,numeric replace_threshold(x, threshold, value = 0, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Replace Values Below a Given Threshold — replace_threshold","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). threshold numeric value function takes numeric vector argument returns single numeric value. ... Extra parameters passed threshold. value numeric value replace values threshold.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Replace Values Below a Given Threshold — replace_threshold","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Replace Values Below a Given Threshold — replace_threshold","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":null,"dir":"Reference","previous_headings":"","what":"Bin — resample_bin","title":"Bin — resample_bin","text":"Averages x values applies function corresponding y values.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Bin — resample_bin","text":"","code":"resample_bin(x, y, ...) # S4 method for numeric,numeric resample_bin(x, y, by, f = mean, ...) # S4 method for ANY,missing resample_bin(x, y, by, f = sum)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Bin — resample_bin","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed f. integer specifying binning ratio (.e. number points grouped together; see window_tumbling()). f function takes numeric vector intensities argument returns single numeric vector. Used estimate local representative value bin (defaults sum(); see examples).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Bin — resample_bin","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Bin — resample_bin","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Bin — resample_bin","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":null,"dir":"Reference","previous_headings":"","what":"Downsample — resample_down","title":"Downsample — resample_down","text":"Downsample","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Downsample — resample_down","text":"","code":"resample_down(x, y, ...) # S4 method for numeric,numeric resample_down(x, y, by) # S4 method for ANY,missing resample_down(x, y, by)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Downsample — resample_down","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. integer specifying downsampling factor.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Downsample — resample_down","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Downsample — resample_down","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Downsample — resample_down","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":null,"dir":"Reference","previous_headings":"","what":"Linearly Interpolate — resample_interpolate","title":"Linearly Interpolate — resample_interpolate","text":"Linearly Interpolate","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Linearly Interpolate — resample_interpolate","text":"","code":"resample_interpolate(x, y, ...) # S4 method for numeric,numeric resample_interpolate(x, y, from, to, by, ...) # S4 method for ANY,missing resample_interpolate(x, y, from, to, by, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Linearly Interpolate — resample_interpolate","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::approx(). length-one numeric vector giving starting value sequence interpolation take place. length-one numeric vector giving end value sequence interpolation take place. length-one numeric vector specifying increment sequence.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Linearly Interpolate — resample_interpolate","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Linearly Interpolate — resample_interpolate","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Linearly Interpolate — resample_interpolate","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":null,"dir":"Reference","previous_headings":"","what":"Normalize intensities by AUC — rescale_area","title":"Normalize intensities by AUC — rescale_area","text":"Rescales intensities area curve (AUC) equal 1.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Normalize intensities by AUC — rescale_area","text":"","code":"rescale_area(x, y, ...) # S4 method for numeric,numeric rescale_area(x, y, method = c(\"rectangle\", \"trapezoid\"), ...) # S4 method for ANY,missing rescale_area(x, method = c(\"rectangle\", \"trapezoid\"), ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Normalize intensities by AUC — rescale_area","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. method character string specifying method integration. must one \"rectangle\" \"trapezoid\". unambiguous substring can given.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Normalize intensities by AUC — rescale_area","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Normalize intensities by AUC — rescale_area","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Normalize intensities by AUC — rescale_area","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":null,"dir":"Reference","previous_headings":"","what":"Rescales intensities to have specified minimum and maximum — rescale_range","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"Rescales intensities specified minimum maximum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"","code":"rescale_range(x, y, ...) rescale_min(x, y, ...) rescale_max(x, y, ...) # S4 method for numeric,numeric rescale_range(x, y, min = 0, max = 1) # S4 method for ANY,missing rescale_range(x, min = 0, max = 1) # S4 method for numeric,numeric rescale_min(x, y, min = 0) # S4 method for ANY,missing rescale_min(x, min = 0) # S4 method for numeric,numeric rescale_max(x, y, max = 1) # S4 method for ANY,missing rescale_max(x, max = 1)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. min legnth-one numeric vector specifying output minimum. max legnth-one numeric vector specifying output maximum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":null,"dir":"Reference","previous_headings":"","what":"Rescale intensities to sum to a specified value — rescale_total","title":"Rescale intensities to sum to a specified value — rescale_total","text":"Rescales intensities sum specified value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rescale intensities to sum to a specified value — rescale_total","text":"","code":"rescale_total(x, y, ...) # S4 method for numeric,numeric rescale_total(x, y, total = 1) # S4 method for ANY,missing rescale_total(x, total = 1)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rescale intensities to sum to a specified value — rescale_total","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. total legnth-one numeric vector specifying output total. Defaults 1, .e. normalizes total intensity.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rescale intensities to sum to a specified value — rescale_total","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rescale intensities to sum to a specified value — rescale_total","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rescale intensities to sum to a specified value — rescale_total","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":null,"dir":"Reference","previous_headings":"","what":"Transform Intensities — rescale_transform","title":"Transform Intensities — rescale_transform","text":"Transform Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Transform Intensities — rescale_transform","text":"","code":"rescale_transform(x, y, ...) # S4 method for numeric,numeric rescale_transform(x, y, f, ...) # S4 method for ANY,missing rescale_transform(x, f, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Transform Intensities — rescale_transform","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed f. f function takes numeric vector intensities argument returns numeric vector.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Transform Intensities — rescale_transform","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Transform Intensities — rescale_transform","text":"Transformation intensities can used improve identification peaks low signal--noise ratio.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Transform Intensities — rescale_transform","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Transform Intensities — rescale_transform","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Transform intensities BEGe_trans <- rescale_transform(BEGe, f = sqrt) plot(BEGe_trans, type = \"l\", xlab = \"Energy (keV)\", ylab = \"sqrt(Count)\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":null,"dir":"Reference","previous_headings":"","what":"Bind — signal_bind","title":"Bind — signal_bind","text":"Combines XY objects.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Bind — signal_bind","text":"","code":"signal_bind(...) # S4 method for ANY signal_bind(...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Bind — signal_bind","text":"... object can interpreted suitable way (see grDevices::xy.coords()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Bind — signal_bind","text":"Returns matrix intensities.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Bind — signal_bind","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Bind — signal_bind","text":"","code":"## X-ray diffraction data(\"XRD\") XRD1 <- signal_drift(XRD, lag = 1500) ## Bind XRD_bind <- signal_bind(XRD, XRD1) XRD_bind[, 1:10] #> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] #> XRD 6780 6786 6773 6961 6958 6796 6920 6910 6785 6879 #> XRD1 8280 8286 8273 8461 8458 8296 8420 8410 8285 8379 ## Mean XRD_mean <- signal_mean(XRD, XRD1) plot(NULL, type = \"l\", xlim = c(10, 70) , ylim = c(3000, 36000), xlab = expression(2*theta), ylab = \"Count\") lines(XRD, type = \"l\") lines(XRD1, type = \"l\") lines(XRD_mean, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":null,"dir":"Reference","previous_headings":"","what":"Baseline Correction — signal_correct","title":"Baseline Correction — signal_correct","text":"Baseline Correction","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Baseline Correction — signal_correct","text":"","code":"signal_correct(x, y, ...) # S4 method for numeric,numeric signal_correct(x, y, method = c(\"linear\", \"rubberband\", \"SNIP\", \"4S\"), ...) # S4 method for ANY,missing signal_correct(x, method = c(\"linear\", \"rubberband\", \"SNIP\", \"4S\"), ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Baseline Correction — signal_correct","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed baseline_*() (see details). method character string specifying method baseline estimation. must one \"linear\", \"rubberband\", \"SNIP\" \"4S\" (see details). unambiguous substring can given.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Baseline Correction — signal_correct","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Baseline Correction — signal_correct","text":"Available methods baseline estimation: linear Linear baseline estimation (see baseline_linear()). rubberband Rubberband baseline estimation (see baseline_rubberband()). SNIP Sensitive Nonlinear Iterative Peak clipping algorithm (see baseline_snip()). 4S 4S Peak Filling (see baseline_peakfilling()).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Baseline Correction — signal_correct","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Baseline Correction — signal_correct","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Drift baseline <- baseline_snip(BEGe) BEGe_drif <- signal_drift(BEGe, lag = baseline, subtract = TRUE) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_drif, type = \"l\", col = \"red\") ## Correct BEGe_corr <- signal_correct(BEGe, method = \"SNIP\") plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_corr, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":null,"dir":"Reference","previous_headings":"","what":"Drift Intensities — signal_drift","title":"Drift Intensities — signal_drift","text":"Drift Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Drift Intensities — signal_drift","text":"","code":"signal_drift(x, y, lag, ...) # S4 method for numeric,numeric,numeric signal_drift(x, y, lag) # S4 method for ANY,missing,ANY signal_drift(x, lag, subtract = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Drift Intensities — signal_drift","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). lag numeric vector specifying offset object can interpreted suitable way (see grDevices::xy.coords()) ... Currently used. subtract logical scalar: lag subtracted y?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Drift Intensities — signal_drift","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Drift Intensities — signal_drift","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Drift Intensities — signal_drift","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Drift BEGe_plus <- signal_drift(BEGe, lag = 250) BEGe_minus <- signal_drift(BEGe, lag = 250, subtract = TRUE) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_plus, type = \"l\", col = \"red\") lines(BEGe_minus, type = \"l\", col = \"green\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":null,"dir":"Reference","previous_headings":"","what":"Mean Intensities — signal_mean","title":"Mean Intensities — signal_mean","text":"Mean Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Mean Intensities — signal_mean","text":"","code":"signal_mean(...) # S4 method for ANY signal_mean(...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Mean Intensities — signal_mean","text":"... object can interpreted suitable way (see grDevices::xy.coords()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Mean Intensities — signal_mean","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Mean Intensities — signal_mean","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Mean Intensities — signal_mean","text":"","code":"## X-ray diffraction data(\"XRD\") XRD1 <- signal_drift(XRD, lag = 1500) ## Bind XRD_bind <- signal_bind(XRD, XRD1) XRD_bind[, 1:10] #> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] #> XRD 6780 6786 6773 6961 6958 6796 6920 6910 6785 6879 #> XRD1 8280 8286 8273 8461 8458 8296 8420 8410 8285 8379 ## Mean XRD_mean <- signal_mean(XRD, XRD1) plot(NULL, type = \"l\", xlim = c(10, 70) , ylim = c(3000, 36000), xlab = expression(2*theta), ylab = \"Count\") lines(XRD, type = \"l\") lines(XRD1, type = \"l\") lines(XRD_mean, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":null,"dir":"Reference","previous_headings":"","what":"Shift the X Scale — signal_shift","title":"Shift the X Scale — signal_shift","text":"Shifts x scale given value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Shift the X Scale — signal_shift","text":"","code":"signal_shift(x, y, lag, ...) # S4 method for numeric,numeric signal_shift(x, y, lag) # S4 method for ANY,missing signal_shift(x, lag)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Shift the X Scale — signal_shift","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). lag numeric vector specifying offset. ... Currently used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Shift the X Scale — signal_shift","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Shift the X Scale — signal_shift","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Shift the X Scale — signal_shift","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Shift by one degree XRD_offset <- signal_shift(XRD, lag = 1) lines(XRD_offset, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":null,"dir":"Reference","previous_headings":"","what":"Penalized Likelihood Smoothing — smooth_likelihood","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Penalized Likelihood Smoothing","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"","code":"smooth_likelihood(x, y, ...) # S4 method for numeric,numeric smooth_likelihood(x, y, lambda, d = 2, SE = FALSE, progress = interactive()) # S4 method for ANY,missing smooth_likelihood(x, lambda, d = 2, SE = FALSE, progress = interactive())"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. d integer specifying order penalty. SE logical scalar: standard errors returned? progress logical scalar: progress bar displayed?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"de Rooi, J. J., van der Pers, N. M., Hendrikx, R. W. ., Delhez, R., Böttger . J. Eilers, P. H. C. (2014). Smoothing X-ray diffraction data Ka2 elimination using penalized likelihood composite link model. Journal Applied Crystallography, 47: 852-860. doi:10.1107/S1600576714005809","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"J. J. de Rooi et al. (original R code).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"","code":"if (FALSE) { ## X-ray diffraction data(\"XRD\") ## Subset from 20 to 40 degrees XRD <- signal_select(XRD, from = 20, to = 40) ## Plot diffractogram plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Penalized likelihood smoothing lambda <- seq(from = 1, to = 8, length.out = 40) lambda <- 10^lambda likelihood <- smooth_likelihood(XRD, lambda = lambda, d = 3) lines(likelihood, col = \"red\") ## Strip ka2 ka2 <- ka2_strip_penalized(XRD, lambda = lambda, tau = 0.5, nseg = 1) lines(ka2, col = \"blue\") }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":null,"dir":"Reference","previous_headings":"","what":"Loess Smoothing — smooth_loess","title":"Loess Smoothing — smooth_loess","text":"Smoothes intensities loess fitting.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Loess Smoothing — smooth_loess","text":"","code":"smooth_loess(x, y, ...) # S4 method for numeric,numeric smooth_loess(x, y, span = 0.75, ...) # S4 method for ANY,missing smooth_loess(x, span = 0.75, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Loess Smoothing — smooth_loess","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::loess(). span integer specifying degree smoothing (see stats::loess()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Loess Smoothing — smooth_loess","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Loess Smoothing — smooth_loess","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Loess Smoothing — smooth_loess","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":null,"dir":"Reference","previous_headings":"","what":"Rectangular Smoothing — smooth_rectangular","title":"Rectangular Smoothing — smooth_rectangular","text":"Unweighted sliding-average rectangular Smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rectangular Smoothing — smooth_rectangular","text":"","code":"smooth_rectangular(x, y, ...) # S4 method for numeric,numeric smooth_rectangular(x, y, m = 3) # S4 method for ANY,missing smooth_rectangular(x, m)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rectangular Smoothing — smooth_rectangular","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rectangular Smoothing — smooth_rectangular","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Rectangular Smoothing — smooth_rectangular","text":"replaces point signal average \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rectangular Smoothing — smooth_rectangular","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rectangular Smoothing — smooth_rectangular","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rectangular Smoothing — smooth_rectangular","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":null,"dir":"Reference","previous_headings":"","what":"Savitzky-Golay Filter — smooth_savitzky","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Savitzky-Golay Filter","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Savitzky-Golay Filter — smooth_savitzky","text":"","code":"smooth_savitzky(x, y, ...) # S4 method for numeric,numeric smooth_savitzky(x, y, m = 3, p = 2) # S4 method for ANY,missing smooth_savitzky(x, m, p)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Savitzky-Golay Filter — smooth_savitzky","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used). p integer giving degree polynomial used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Savitzky-Golay Filter — smooth_savitzky","text":"method based least-squares fitting polynomials segments \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Savitzky-Golay Filter — smooth_savitzky","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, original \\((m - 1) / 2\\) points ends data series preserved.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Gorry, P. . (1990). General Least-Squares Smoothing Differentiation Convolution (Savitzky-Golay) Method. Analytical Chemistry, 62(6), p. 570-573. doi:10.1021/ac00205a007 . Savitzky, . & Golay, M. J. E. (1964). Smoothing Differentiation Data Simplified Least Squares Procedures. Analytical Chemistry, 36(8), p. 1627-1639. doi:10.1021/ac60214a047 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Savitzky-Golay Filter — smooth_savitzky","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Savitzky-Golay Filter — smooth_savitzky","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":null,"dir":"Reference","previous_headings":"","what":"Triangular Smoothing — smooth_triangular","title":"Triangular Smoothing — smooth_triangular","text":"Weighted sliding-average triangular smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Triangular Smoothing — smooth_triangular","text":"","code":"smooth_triangular(x, y, ...) # S4 method for numeric,numeric smooth_triangular(x, y, m = 3) # S4 method for ANY,missing smooth_triangular(x, m)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Triangular Smoothing — smooth_triangular","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Triangular Smoothing — smooth_triangular","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Triangular Smoothing — smooth_triangular","text":"replaces point signal weighted mean \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Triangular Smoothing — smooth_triangular","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Triangular Smoothing — smooth_triangular","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Triangular Smoothing — smooth_triangular","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":null,"dir":"Reference","previous_headings":"","what":"Whittaker Smoothing — smooth_whittaker","title":"Whittaker Smoothing — smooth_whittaker","text":"Whittaker Smoothing","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Whittaker Smoothing — smooth_whittaker","text":"","code":"smooth_whittaker(x, y, ...) # S4 method for numeric,numeric smooth_whittaker(x, y, lambda = 1600, d = 2, sparse = FALSE) # S4 method for ANY,missing smooth_whittaker(x, lambda = 1600, d = 2, sparse = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Whittaker Smoothing — smooth_whittaker","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. d integer specifying order penalty. sparse logical scalar: sparse matrices used computation? TRUE, Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Whittaker Smoothing — smooth_whittaker","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Whittaker Smoothing — smooth_whittaker","text":"Eilers, P. H. C. (2003). Perfect Smoother. Analytical Chemistry, 75(14): 3631-36. doi:10.1021/ac034173t .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Whittaker Smoothing — smooth_whittaker","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Whittaker Smoothing — smooth_whittaker","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":null,"dir":"Reference","previous_headings":"","what":"Subset — subset","title":"Subset — subset","text":"signal_select() allows subset values x. signal_slice() allows subset position along x.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Subset — subset","text":"","code":"signal_select(x, y, ...) signal_slice(x, y, ...) # S4 method for numeric,numeric signal_select(x, y, from, to) # S4 method for ANY,missing signal_select(x, from, to) # S4 method for numeric,numeric signal_slice(x, y, subset) # S4 method for ANY,missing signal_slice(x, subset)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Subset — subset","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. , numeric value giving first last value (x unit) selected. subset integer vector giving either positive values keep, negative values drop. values provided must either positive negative (coerced integer .integer()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Subset — subset","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Subset — subset","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Subset — subset","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Subset from 2.75 keV to 200 keV BEGe_1 <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe_1, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Subset from the 20th to the 1250th value BEGe_2 <- signal_slice(BEGe, subset = 20:1250) ## Plot spectrum plot(BEGe_2, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":null,"dir":"Reference","previous_headings":"","what":"Sliding Windows — window_sliding","title":"Sliding Windows — window_sliding","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows evaluated ends data series.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Sliding Windows — window_sliding","text":"","code":"window_sliding(n, m, ...) # S4 method for integer,integer window_sliding(n, m, i = NULL) # S4 method for numeric,numeric window_sliding(n, m, i = NULL)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Sliding Windows — window_sliding","text":"n integer giving length data series (coerced .integer() hence truncated toward zero). m odd integer giving window size, .e. number adjacent points used (coerced .integer() hence truncated toward zero). ... Currently used. vector integer specifying indices data points windows returned. NULL (default), windows evaluated data point.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Sliding Windows — window_sliding","text":"Returns length-\\(n\\) list integer vectors (indices data points window).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Sliding Windows — window_sliding","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Sliding Windows — window_sliding","text":"","code":"## Length of the data series n <- 10 ## Progressive sliding windows sliding <- window_sliding(n = n, m = 5) plot(NULL, xlim = c(1, n), ylim = c(1, 10.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(sliding)) { w <- sliding[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) } ## Tumbling windows ## (compare with drop = TRUE) tumbling <- window_tumbling(n = n, m = 3, drop = FALSE) plot(NULL, xlim = c(1, n), ylim = c(1, 5.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(tumbling)) { w <- tumbling[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":null,"dir":"Reference","previous_headings":"","what":"Tumbling Windows — window_tumbling","title":"Tumbling Windows — window_tumbling","text":"Tumbling Windows","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Tumbling Windows — window_tumbling","text":"","code":"window_tumbling(n, m, ...) # S4 method for integer,integer window_tumbling(n, m, drop = FALSE) # S4 method for numeric,numeric window_tumbling(n, m, drop = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Tumbling Windows — window_tumbling","text":"n integer giving length data series (coerced .integer() hence truncated toward zero). m integer giving window size, .e. number adjacent points used (coerced .integer() hence truncated toward zero). ... Currently used. drop logical scalar: m multiple n, last data points removed windows length?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Tumbling Windows — window_tumbling","text":"Returns list integer vectors (indices data points window).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Tumbling Windows — window_tumbling","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Tumbling Windows — window_tumbling","text":"","code":"## Length of the data series n <- 10 ## Progressive sliding windows sliding <- window_sliding(n = n, m = 5) plot(NULL, xlim = c(1, n), ylim = c(1, 10.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(sliding)) { w <- sliding[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) } ## Tumbling windows ## (compare with drop = TRUE) tumbling <- window_tumbling(n = n, m = 3, drop = FALSE) plot(NULL, xlim = c(1, n), ylim = c(1, 5.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(tumbling)) { w <- tumbling[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) }"}] +[{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"linear-baseline","dir":"Articles","previous_headings":"","what":"Linear baseline","title":"Baseline Estimation","text":"Linear baseline.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = expression(2*theta), ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## Estimate the baseline between 25 and 34 degrees baseline <- baseline_linear(XRD, points = c(25, 34)) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"polynomial-baseline","dir":"Articles","previous_headings":"","what":"Polynomial baseline","title":"Baseline Estimation","text":"Polynomial baseline.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = expression(2*theta), ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## Estimate the baseline baseline <- baseline_polynomial(XRD, d = 4, tolerance = 0.02, stop = 1000) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"asymmetric-least-squares-smoothing","dir":"Articles","previous_headings":"","what":"Asymmetric Least Squares Smoothing","title":"Baseline Estimation","text":"Asymmetric Least Squares Smoothing.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = \"Energy (keV)\", ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## AsLS baseline baseline <- baseline_asls(XRD, p = 0.005, lambda = 10^7) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"rolling-ball-baseline","dir":"Articles","previous_headings":"","what":"Rolling Ball baseline","title":"Baseline Estimation","text":"Rolling Ball baseline.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = expression(2*theta), ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## Estimate the baseline baseline <- baseline_rollingball(XRD, m = 201, s = 151) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"rubberband-baseline","dir":"Articles","previous_headings":"","what":"Rubberband baseline","title":"Baseline Estimation","text":"Rubberband baseline.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = expression(2*theta), ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## Estimate the baseline baseline <- baseline_rubberband(XRD) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"snip-baseline","dir":"Articles","previous_headings":"","what":"SNIP baseline","title":"Baseline Estimation","text":"SNIP baseline.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = expression(2*theta), ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## Estimate the baseline baseline <- baseline_snip(XRD, LLS = FALSE, decreasing = FALSE, n = 100) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/baseline.html","id":"s-peak-filling","dir":"Articles","previous_headings":"","what":"4S Peak Filling","title":"Baseline Estimation","text":"4S Peak Filling.","code":"## Plot spectrum plot(XRD, type = \"l\", ylim = ylim, xlab = \"Energy (keV)\", ylab = \"Count\") abline(h = 0, lty = \"dashed\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, lambda = 1000, d = 3, sparse = TRUE) ## Plot the baseline lines(baseline, col = \"red\") ## Correct spectrum corrected <- signal_drift(XRD, lag = baseline, subtract = TRUE) lines(corrected, col = \"blue\")"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/smoothing.html","id":"rectangular-smoothing","dir":"Articles","previous_headings":"","what":"Rectangular smoothing","title":"Smoothing Methods","text":"Rectangular smoothing.","code":"unweighted <- smooth_rectangular(x, z, m = 3) par(mar = c(3, 3, 1, 1) + 0.1, las = 1) layout(matrix(c(1, 2), nrow = 2, ncol = 1), heights = c(2, 1)) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") lines(x, y, type = \"l\", lty = 2, col = \"red\") plot(x, y - unweighted$y, ylim = c(-0.03, 0.03), type = \"l\", xlab = \"\", ylab = \"\") abline(h = 0, lty = 2)"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/smoothing.html","id":"triangular-smoothing","dir":"Articles","previous_headings":"","what":"Triangular smoothing","title":"Smoothing Methods","text":"Triangular smoothing.","code":"weighted <- smooth_triangular(x, z, m = 5) par(mar = c(3, 3, 1, 1) + 0.1, las = 1) layout(matrix(c(1, 2), nrow = 2, ncol = 1), heights = c(2, 1)) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") lines(x, y, type = \"l\", lty = 2, col = \"red\") plot(x, y - weighted$y, ylim = c(-0.03, 0.03), type = \"l\", xlab = \"\", ylab = \"\") abline(h = 0, lty = 2)"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/smoothing.html","id":"loess-smoothing","dir":"Articles","previous_headings":"","what":"Loess smoothing","title":"Smoothing Methods","text":"Loess smoothing.","code":"loess <- smooth_loess(x, z, span = 0.2) par(mar = c(3, 3, 1, 1) + 0.1, las = 1) layout(matrix(c(1, 2), nrow = 2, ncol = 1), heights = c(2, 1)) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") lines(x, y, type = \"l\", lty = 2, col = \"red\") plot(x, y - loess$y, ylim = c(-0.03, 0.03), type = \"l\", xlab = \"\", ylab = \"\") abline(h = 0, lty = 2)"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/smoothing.html","id":"savitzky-golay-filter","dir":"Articles","previous_headings":"","what":"Savitzky-Golay filter","title":"Smoothing Methods","text":"Savitzky–Golay filter.","code":"savitzky <- smooth_savitzky(x, z, m = 21, p = 2) par(mar = c(3, 3, 1, 1) + 0.1, las = 1) layout(matrix(c(1, 2), nrow = 2, ncol = 1), heights = c(2, 1)) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") lines(x, y, type = \"l\", lty = 2, col = \"red\") plot(x, y - savitzky$y, ylim = c(-0.03, 0.03), type = \"l\", xlab = \"\", ylab = \"\") abline(h = 0, lty = 2)"},{"path":"https://packages.tesselle.org/alkahest/dev/articles/smoothing.html","id":"whittaker-smoothing","dir":"Articles","previous_headings":"","what":"Whittaker smoothing","title":"Smoothing Methods","text":"Whittaker smoothing.","code":"whittaker <- smooth_whittaker(x, z, lambda = 1000, d = 3, sparse = TRUE) par(mar = c(3, 3, 1, 1) + 0.1, las = 1) layout(matrix(c(1, 2), nrow = 2, ncol = 1), heights = c(2, 1)) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\") lines(x, y, type = \"l\", lty = 2, col = \"red\") plot(x, y - whittaker$y, ylim = c(-0.03, 0.03), type = \"l\", xlab = \"\", ylab = \"\") abline(h = 0, lty = 2)"},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"overview","dir":"","previous_headings":"","what":"Overview","title":"Pre-Processing XY Data from Experimental Methods","text":"alkahest lightweight, dependency-free toolbox pre-processing XY data experimental methods (.e. signal can measured along continuous variable). provides methods baseline estimation correction, smoothing, normalization, integration peaks detection.","code":"To cite alkahest in publications use: Frerebeau N (2023). _alkahest: Pre-Processing XY Data from Experimental Methods_. Université Bordeaux Montaigne, Pessac, France. doi:10.5281/zenodo.7081524 , R package version 1.1.1, . A BibTeX entry for LaTeX users is @Manual{, author = {Nicolas Frerebeau}, title = {{alkahest: Pre-Processing XY Data from Experimental Methods}}, year = {2023}, organization = {Université Bordeaux Montaigne}, address = {Pessac, France}, note = {R package version 1.1.1}, url = {https://packages.tesselle.org/alkahest/}, doi = {10.5281/zenodo.7081524}, } This package is a part of the tesselle project ."},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"installation","dir":"","previous_headings":"","what":"Installation","title":"Pre-Processing XY Data from Experimental Methods","text":"can install released version alkahest CRAN : development version GitHub :","code":"install.packages(\"alkahest\") # install.packages(\"remotes\") remotes::install_github(\"tesselle/alkahest\")"},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"usage","dir":"","previous_headings":"","what":"Usage","title":"Pre-Processing XY Data from Experimental Methods","text":"alkahest expects input data simplest form (two-column matrix data frame, two-element list two numeric vectors).","code":"## Load the package library(alkahest) ## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") ## Simulate data set.seed(12345) x <- seq(-4, 4, length = 100) y <- dnorm(x) z <- y + rnorm(100, mean = 0, sd = 0.01) # Add some noise ## Plot raw data plot(x, z, type = \"l\", xlab = \"\", ylab = \"\", main = \"Raw data\") lines(x, y, type = \"l\", lty = 2, col = \"red\") ## Savitzky–Golay filter smooth <- smooth_savitzky(x, z, m = 21, p = 2) plot(smooth, type = \"l\", xlab = \"\", ylab = \"\", main = \"Savitzky–Golay filter\") lines(x, y, type = \"l\", lty = 2, col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/index.html","id":"contributing","dir":"","previous_headings":"","what":"Contributing","title":"Pre-Processing XY Data from Experimental Methods","text":"Please note alkahest project released Contributor Code Conduct. contributing project, agree abide terms.","code":""},{"path":[]},{"path":[]},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":null,"dir":"Reference","previous_headings":"","what":"Gamma-Ray Spectrometry — BEGe","title":"Gamma-Ray Spectrometry — BEGe","text":"Gamma-Ray Spectrometry","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Gamma-Ray Spectrometry — BEGe","text":"","code":"BEGe"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Gamma-Ray Spectrometry — BEGe","text":"data.frame 8192 rows (channels) 2 variables. energy (keV) count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/BEGe.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Gamma-Ray Spectrometry — BEGe","text":"","code":"data(\"BEGe\") plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":null,"dir":"Reference","previous_headings":"","what":"Gamma-Ray Spectrometry — LaBr","title":"Gamma-Ray Spectrometry — LaBr","text":"Gamma-Ray Spectrometry","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Gamma-Ray Spectrometry — LaBr","text":"","code":"LaBr"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Gamma-Ray Spectrometry — LaBr","text":"data.frame 1024 rows (channels) 2 variables. energy (keV) count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/LaBr.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Gamma-Ray Spectrometry — LaBr","text":"","code":"data(\"LaBr\") plot(LaBr, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":null,"dir":"Reference","previous_headings":"","what":"Powder X-ray Diffraction — XRD","title":"Powder X-ray Diffraction — XRD","text":"Powder X-ray Diffraction","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Powder X-ray Diffraction — XRD","text":"","code":"XRD"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"format","dir":"Reference","previous_headings":"","what":"Format","title":"Powder X-ray Diffraction — XRD","text":"data.frame 2989 rows 2 variables. theta count","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/XRD.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Powder X-ray Diffraction — XRD","text":"","code":"data(\"XRD\") plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/alkahest-package.html","id":null,"dir":"Reference","previous_headings":"","what":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","title":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","text":"lightweight, dependency-free toolbox pre-processing XY data experimental methods (.e. signal can measured along continuous variable). package provides methods baseline estimation correction, smoothing, normalization, integration peaks detection. Baseline correction methods includes polynomial fitting described Lieber Mahadevan-Jansen (2003) doi:10.1366/000370203322554518 , Rolling Ball algorithm Kneen Annegarn (1996) doi:10.1016/0168-583X(95)00908-6 , SNIP algorithm Ryan et al. (1988) doi:10.1016/0168-583X(88)90063-8 , 4S Peak Filling Liland (2015) doi:10.1016/j.mex.2015.02.009 .","code":""},{"path":[]},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/alkahest-package.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"alkahest: Pre-Processing XY Data from Experimental Methods — alkahest-package","text":"Full list authors contributors (alphabetic order) Package maintainer Nicolas Frerebeaunicolas.frerebeau@u-bordeaux-montaigne.fr Archéosciences Bordeaux (UMR 6034) Maison de l'Archéologie Université Bordeaux Montaigne 33607 Pessac cedex France","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":null,"dir":"Reference","previous_headings":"","what":"Asymmetric Least Squares Smoothing — baseline_asls","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"Baseline estimation asymmetric least squares smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"","code":"baseline_asls(x, y, ...) # S4 method for numeric,numeric baseline_asls(x, y, p = 0.01, lambda = 10^4, stop = 100) # S4 method for ANY,missing baseline_asls(x, p = 0.01, lambda = 10^4, stop = 100)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. p length-one numeric vector giving asymmetry (\\(0.001 < p < 0.1\\) good choice signal positive peaks). lambda length-one numeric vector giving smoothing parameter. stop integer giving stopping rule (.e. maximum number iterations).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"Eilers, P. H. C. & Boelens, H. F. M. (2005). Baseline Correction Asymmetric Least Squares Smoothing.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"P. H. C. Eilers H. F. M. Boelens (original Matlab code)","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Asymmetric Least Squares Smoothing — baseline_asls","text":"","code":"## X-ray diffraction data(\"XRD\") ## Subset from 20 to 70 degrees XRD <- signal_select(XRD, from = 20, to = 70) ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Polynomial baseline baseline <- baseline_asls(XRD, p = 0.005, lambda = 10^7) lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":null,"dir":"Reference","previous_headings":"","what":"Linear Baseline Estimation — baseline_linear","title":"Linear Baseline Estimation — baseline_linear","text":"Linear Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Linear Baseline Estimation — baseline_linear","text":"","code":"baseline_linear(x, y, ...) # S4 method for numeric,numeric baseline_linear(x, y, points = range(x)) # S4 method for ANY,missing baseline_linear(x, points = range(x))"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Linear Baseline Estimation — baseline_linear","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. points numeric vector specifying data points used fitting process (x unit).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Linear Baseline Estimation — baseline_linear","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Linear Baseline Estimation — baseline_linear","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Linear Baseline Estimation — baseline_linear","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Linear baseline baseline <- baseline_linear(XRD, points = c(25, 34)) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD$count <- XRD$count - baseline$y plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":null,"dir":"Reference","previous_headings":"","what":"4S Peak Filling — baseline_peakfilling","title":"4S Peak Filling — baseline_peakfilling","text":"Baseline estimation iterative mean suppression.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"4S Peak Filling — baseline_peakfilling","text":"","code":"baseline_peakfilling(x, y, ...) # S4 method for numeric,numeric baseline_peakfilling(x, y, n, m, by = 10, lambda = 1600, d = 2, sparse = FALSE) # S4 method for ANY,missing baseline_peakfilling(x, n, m, by = 10, lambda = 1600, d = 2, sparse = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"4S Peak Filling — baseline_peakfilling","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. n integer value giving number iterations. m odd integer giving half window size. length-one numeric vector giving umber buckets divide x . lambda integer giving smoothing parameter. larger lambda , smoother curve (see smooth_whittaker()). d integer specifying order penalty (see smooth_whittaker()). sparse logical scalar: sparse matrices used computation (see smooth_whittaker())? TRUE, Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"4S Peak Filling — baseline_peakfilling","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"4S Peak Filling — baseline_peakfilling","text":"Liland, K. H. (2015). 4S Peak Filling - baseline estimation iterative mean suppression. MethodsX, 2, 135-140. doi:10.1016/j.mex.2015.02.009 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"4S Peak Filling — baseline_peakfilling","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_peakfilling.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"4S Peak Filling — baseline_peakfilling","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":null,"dir":"Reference","previous_headings":"","what":"Polynomial Baseline Estimation — baseline_polynomial","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Polynomial Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"","code":"baseline_polynomial(x, y, ...) # S4 method for numeric,numeric baseline_polynomial(x, y, d = 3, tolerance = 0.001, stop = 100) # S4 method for ANY,missing baseline_polynomial(x, d = 3, tolerance = 0.001, stop = 100)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. d integer giving degree polynomial. Must less number unique points. tolerance numeric scalar giving tolerance difference iterations. stop integer giving stopping rule (.e. maximum number iterations).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"Lieber, C. . Mahadevan-Jansen, . (2003). Automated Method Subtraction Fluorescence Biological Raman Spectra. Applied Spectroscopy, 57(11): 1363-67. doi:10.1366/000370203322554518 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_polynomial.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Polynomial Baseline Estimation — baseline_polynomial","text":"","code":"## X-ray diffraction data(\"XRD\") ## Subset from 20 to 70 degrees XRD <- signal_select(XRD, from = 20, to = 70) ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Polynomial baseline baseline <- baseline_polynomial(XRD, d = 4, tolerance = 0.02, stop = 1000) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":null,"dir":"Reference","previous_headings":"","what":"Rolling Ball Baseline Estimation — baseline_rollingball","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Rolling Ball Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"","code":"baseline_rollingball(x, y, ...) # S4 method for numeric,numeric baseline_rollingball(x, y, m, s) # S4 method for ANY,missing baseline_rollingball(x, m, s)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()) minimization/maximization. s odd integer giving window size (.e. number adjacent points used; see window_sliding()) smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"Kneen, M. . Annegarn, H. J. (1996). Algorithm Fitting XRF, SEM PIXE X-Ray Spectra Backgrounds. Nuclear Instruments Methods Physics Research Section B: Beam Interactions Materials Atoms, 109/110: 209-213. doi:10.1016/0168-583X(95)00908-6 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rollingball.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rolling Ball Baseline Estimation — baseline_rollingball","text":"","code":"## X-ray diffraction data(\"XRD\") ## Subset from 20 to 70 degrees XRD <- signal_select(XRD, from = 20, to = 70) ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Rolling Ball baseline baseline <- baseline_rollingball(XRD, m = 201, s = 151) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":null,"dir":"Reference","previous_headings":"","what":"Rubberband Baseline Estimation — baseline_rubberband","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"Rubberband Baseline Estimation","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"","code":"baseline_rubberband(x, y, ...) # S4 method for numeric,numeric baseline_rubberband(x, y, noise = 0, spline = TRUE, ...) # S4 method for ANY,missing baseline_rubberband(x, noise = 0, spline = TRUE, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::smooth.spline(). noise length-one numeric vector giving noise level. used method \"rubberband\". spline logical scalar: spline interpolation support points used instead linear interpolation? used method \"rubberband\".","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"convex envelope spectrum determined baseline estimated part convex envelope lying spectrum. Note rubber band enter concave regions () spectrum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"baseline_rubberband() slightly modified C. Beleites' hyperSpec::spc.rubberband().","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_rubberband.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rubberband Baseline Estimation — baseline_rubberband","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rubberband baseline baseline <- baseline_rubberband(BEGe) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":null,"dir":"Reference","previous_headings":"","what":"SNIP Baseline Estimation — baseline_snip","title":"SNIP Baseline Estimation — baseline_snip","text":"Sensitive Nonlinear Iterative Peak clipping algorithm.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"SNIP Baseline Estimation — baseline_snip","text":"","code":"baseline_snip(x, y, ...) # S4 method for numeric,numeric baseline_snip(x, y, LLS = FALSE, decreasing = FALSE, n = 100) # S4 method for ANY,missing baseline_snip(x, LLS = FALSE, decreasing = FALSE, n = 100)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"SNIP Baseline Estimation — baseline_snip","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. LLS logical scalar: LLS operator applied x employing SNIP algorithm? used method \"SNIP\". decreasing logical scalar: decreasing clipping window used? n integer value giving number iterations.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"SNIP Baseline Estimation — baseline_snip","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"SNIP Baseline Estimation — baseline_snip","text":"Morháč, M., Kliman, J., Matoušek, V., Veselský, M. & Turzo, . (1997). Background elimination methods multidimensional gamma-ray spectra. Nuclear Instruments Methods Physics Research Section : Accelerators, Spectrometers, Detectors Associated Equipment, 401(1), p. 113-132. doi:10.1016/S0168-9002(97)01023-1 Morháč, M. & Matoušek, V. (2008). Peak Clipping Algorithms Background Estimation Spectroscopic Data. Applied Spectroscopy, 62(1), p. 91-106. doi:10.1366/000370208783412762 Ryan, C. G., Clayton, E., Griffin, W. L., Sie, S. H. & Cousens, D. R. (1988). SNIP, statistics-sensitive background treatment quantitative analysis PIXE spectra geoscience applications. Nuclear Instruments Methods Physics Research Section B: Beam Interactions Materials Atoms, 34(3), p. 396-402. doi:10.1016/0168-583X(88)90063-8","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"SNIP Baseline Estimation — baseline_snip","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/baseline_snip.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"SNIP Baseline Estimation — baseline_snip","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## SNIP baseline baseline <- baseline_snip(BEGe, LLS = FALSE, decreasing = FALSE, n = 100) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":null,"dir":"Reference","previous_headings":"","what":"Rectangle Rule — integrate_rectangle","title":"Rectangle Rule — integrate_rectangle","text":"Approximates definite integral using rectangle rule.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rectangle Rule — integrate_rectangle","text":"","code":"integrate_rectangle(x, y, ...) # S4 method for numeric,numeric integrate_rectangle(x, y, right = FALSE) # S4 method for ANY,missing integrate_rectangle(x, right = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rectangle Rule — integrate_rectangle","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. right logical scalar: right rule used instead left rule?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rectangle Rule — integrate_rectangle","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rectangle Rule — integrate_rectangle","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_rectangle.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rectangle Rule — integrate_rectangle","text":"","code":"## Calculate the area under the sine curve from 0 to pi # integrate(f = function(x) x^3, lower = 0, upper = 2) x <- seq(0, 2, len = 101) y <- x^3 plot(x, y, type = \"l\") integrate_rectangle(x, y, right = FALSE) # 3.9204 #> [1] 3.9204 integrate_rectangle(x, y, right = TRUE) # 4.0804 #> [1] 4.0804 integrate_trapezoid(x, y) # 4.0004 #> [1] 4.0004"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":null,"dir":"Reference","previous_headings":"","what":"Trapezoidal Rule — integrate_trapezoid","title":"Trapezoidal Rule — integrate_trapezoid","text":"Approximates definite integral using trapezoidal rule.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Trapezoidal Rule — integrate_trapezoid","text":"","code":"integrate_trapezoid(x, y, ...) # S4 method for numeric,numeric integrate_trapezoid(x, y) # S4 method for ANY,missing integrate_trapezoid(x)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Trapezoidal Rule — integrate_trapezoid","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Trapezoidal Rule — integrate_trapezoid","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Trapezoidal Rule — integrate_trapezoid","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/integrate_trapezoid.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Trapezoidal Rule — integrate_trapezoid","text":"","code":"## Calculate the area under the sine curve from 0 to pi # integrate(f = function(x) x^3, lower = 0, upper = 2) x <- seq(0, 2, len = 101) y <- x^3 plot(x, y, type = \"l\") integrate_rectangle(x, y, right = FALSE) # 3.9204 #> [1] 3.9204 integrate_rectangle(x, y, right = TRUE) # 4.0804 #> [1] 4.0804 integrate_trapezoid(x, y) # 4.0004 #> [1] 4.0004"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":null,"dir":"Reference","previous_headings":"","what":"Strip XRD ka2 — ka2_strip_penalized","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Strip XRD ka2","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Strip XRD ka2 — ka2_strip_penalized","text":"","code":"ka2_strip_penalized(x, y, ...) # S4 method for numeric,numeric ka2_strip_penalized( x, y, lambda, wave = c(1.5406, 1.54443), tau = 0.5, nseg = 1, progress = interactive() ) # S4 method for ANY,missing ka2_strip_penalized( x, lambda, wave = c(1.5406, 1.54443), tau = 0.5, nseg = 1, progress = interactive() )"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Strip XRD ka2 — ka2_strip_penalized","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. wave length-two numeric vector giving characteristic wavelengths anode material (defaults copper). tau length-one numeric vector giving ratio \\(\\alpha\\)1 \\(\\alpha\\)2 line intensities (defaults 1/2). nseg length-one numeric vector specifying number equally sized segments B-spline basis matrix computation. progress logical scalar: progress bar displayed?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Strip XRD ka2 — ka2_strip_penalized","text":"Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Strip XRD ka2 — ka2_strip_penalized","text":"de Rooi, J. J., van der Pers, N. M., Hendrikx, R. W. ., Delhez, R., Böttger . J. Eilers, P. H. C. (2014). Smoothing X-ray diffraction data Ka2 elimination using penalized likelihood composite link model. Journal Applied Crystallography, 47: 852-860. doi:10.1107/S1600576714005809","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Strip XRD ka2 — ka2_strip_penalized","text":"J. J. de Rooi et al. (original R code).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/ka2_strip_penalized.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Strip XRD ka2 — ka2_strip_penalized","text":"","code":"if (FALSE) { ## X-ray diffraction data(\"XRD\") ## Subset from 20 to 40 degrees XRD <- signal_select(XRD, from = 20, to = 40) ## Plot diffractogram plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Penalized likelihood smoothing lambda <- seq(from = 1, to = 8, length.out = 40) lambda <- 10^lambda likelihood <- smooth_likelihood(XRD, lambda = lambda, d = 3) lines(likelihood, col = \"red\") ## Strip ka2 ka2 <- ka2_strip_penalized(XRD, lambda = lambda, tau = 0.5, nseg = 1) lines(ka2, col = \"blue\") }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":null,"dir":"Reference","previous_headings":"","what":"Find Peaks — peaks_find","title":"Find Peaks — peaks_find","text":"Finds local maxima sequential data.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Find Peaks — peaks_find","text":"","code":"peaks_find(x, y, ...) # S4 method for numeric,numeric peaks_find(x, y, method = \"MAD\", SNR = 2, m = NULL, ...) # S4 method for ANY,missing peaks_find(x, method = \"MAD\", SNR = 2, m = NULL, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Find Peaks — peaks_find","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed internal methods. method character string specifying method used background noise estimation (see ). SNR integer giving signal--noise-ratio peak detection (see ). m odd integer giving window size (.e. number adjacent points used). NULL, 5% data points used half window size.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Find Peaks — peaks_find","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Find Peaks — peaks_find","text":"local maximum highest one given window higher \\(SNR \\times noise\\) recognized peak. following methods available noise estimation: MAD Median Absolute Deviation. Note improve peak detection, may helpful smooth data remove baseline beforehand.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Find Peaks — peaks_find","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series. Adapted Stasia Grinberg's findPeaks function.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Find Peaks — peaks_find","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_find.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Find Peaks — peaks_find","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") abline(h = attr(peaks, \"noise\"), lty = 2) # noise threshold ## Half-Width at Half-Maximum x <- seq(-4, 4, length = 1000) y <- dnorm(x) peaks_fwhm(x, y, center = 0) # Expected: 2 * sqrt(2 * log(2)) #> [1] 2.354354"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":null,"dir":"Reference","previous_headings":"","what":"Half-Width at Half-Maximum — peaks_fwhm","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"Estimates Half-Width Half-Maximum (FWHM) given peak.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"","code":"peaks_fwhm(x, y, ...) # S4 method for numeric,numeric peaks_fwhm(x, y, center) # S4 method for ANY,missing peaks_fwhm(x, center)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. center numeric value giving peak position x units.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"numeric value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"tries get smallest possible estimate.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/peaks_fwhm.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Half-Width at Half-Maximum — peaks_fwhm","text":"","code":"## X-ray diffraction data(\"XRD\") ## 4S Peak Filling baseline baseline <- baseline_peakfilling(XRD, n = 10, m = 5, by = 10, sparse = TRUE) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(baseline, type = \"l\", col = \"red\") ## Correct baseline XRD <- signal_drift(XRD, lag = baseline, subtract = TRUE) ## Find peaks peaks <- peaks_find(XRD, SNR = 3, m = 11) plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") lines(peaks, type = \"p\", pch = 16, col = \"red\") abline(h = attr(peaks, \"noise\"), lty = 2) # noise threshold ## Half-Width at Half-Maximum x <- seq(-4, 4, length = 1000) y <- dnorm(x) peaks_fwhm(x, y, center = 0) # Expected: 2 * sqrt(2 * log(2)) #> [1] 2.354354"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":null,"dir":"Reference","previous_headings":"","what":"Replace Negative Values — replace_negative","title":"Replace Negative Values — replace_negative","text":"Replace Negative Values","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Replace Negative Values — replace_negative","text":"","code":"replace_negative(x, y, ...) # S4 method for numeric,numeric replace_negative(x, y, value = 0) # S4 method for ANY,missing replace_negative(x, value = 0)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Replace Negative Values — replace_negative","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed threshold. value numeric value replace negative values.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Replace Negative Values — replace_negative","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_negative.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Replace Negative Values — replace_negative","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":null,"dir":"Reference","previous_headings":"","what":"Replace Values Below a Given Threshold — replace_threshold","title":"Replace Values Below a Given Threshold — replace_threshold","text":"Replace Values Given Threshold","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Replace Values Below a Given Threshold — replace_threshold","text":"","code":"replace_threshold(x, y, threshold, ...) # S4 method for numeric,numeric,`function` replace_threshold(x, y, threshold, value = 0, ...) # S4 method for ANY,missing,`function` replace_threshold(x, threshold, value = 0, ...) # S4 method for numeric,numeric,numeric replace_threshold(x, y, threshold, value = 0, ...) # S4 method for ANY,missing,numeric replace_threshold(x, threshold, value = 0, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Replace Values Below a Given Threshold — replace_threshold","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). threshold numeric value function takes numeric vector argument returns single numeric value. ... Extra parameters passed threshold. value numeric value replace values threshold.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Replace Values Below a Given Threshold — replace_threshold","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/replace_threshold.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Replace Values Below a Given Threshold — replace_threshold","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":null,"dir":"Reference","previous_headings":"","what":"Bin — resample_bin","title":"Bin — resample_bin","text":"Averages x values applies function corresponding y values.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Bin — resample_bin","text":"","code":"resample_bin(x, y, ...) # S4 method for numeric,numeric resample_bin(x, y, by, f = mean, ...) # S4 method for ANY,missing resample_bin(x, y, by, f = sum)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Bin — resample_bin","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra parameters passed f. integer specifying binning ratio (.e. number points grouped together; see window_tumbling()). f function takes numeric vector intensities argument returns single numeric vector. Used estimate local representative value bin (defaults sum(); see examples).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Bin — resample_bin","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Bin — resample_bin","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_bin.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Bin — resample_bin","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":null,"dir":"Reference","previous_headings":"","what":"Downsample — resample_down","title":"Downsample — resample_down","text":"Downsample","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Downsample — resample_down","text":"","code":"resample_down(x, y, ...) # S4 method for numeric,numeric resample_down(x, y, by) # S4 method for ANY,missing resample_down(x, y, by)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Downsample — resample_down","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. integer specifying downsampling factor.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Downsample — resample_down","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Downsample — resample_down","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_down.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Downsample — resample_down","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":null,"dir":"Reference","previous_headings":"","what":"Linearly Interpolate — resample_interpolate","title":"Linearly Interpolate — resample_interpolate","text":"Linearly Interpolate","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Linearly Interpolate — resample_interpolate","text":"","code":"resample_interpolate(x, y, ...) # S4 method for numeric,numeric resample_interpolate(x, y, from, to, by, ...) # S4 method for ANY,missing resample_interpolate(x, y, from, to, by, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Linearly Interpolate — resample_interpolate","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::approx(). length-one numeric vector giving starting value sequence interpolation take place. length-one numeric vector giving end value sequence interpolation take place. length-one numeric vector specifying increment sequence.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Linearly Interpolate — resample_interpolate","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Linearly Interpolate — resample_interpolate","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/resample_interpolate.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Linearly Interpolate — resample_interpolate","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Bin by 3 XRD_bin_mean <- resample_bin(XRD, by = 3, f = mean) XRD_bin_min <- resample_bin(XRD, by = 3, f = min) plot(XRD, type = \"l\", xlim = c(25, 35), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_bin_mean, type = \"l\", col = \"red\") lines(XRD_bin_min, type = \"l\", col = \"green\") ## Downsample by 10 XRD_down <- resample_down(XRD, by = 10) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_down, type = \"l\", col = \"red\") ## Linearly interpolate XRD_approx <- resample_interpolate(XRD, from = 20, to = 40, by = 0.02) plot(XRD, type = \"l\", xlim = c(20, 40), xlab = expression(2*theta), ylab = \"Count\") lines(XRD_approx, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":null,"dir":"Reference","previous_headings":"","what":"Normalize intensities by AUC — rescale_area","title":"Normalize intensities by AUC — rescale_area","text":"Rescales intensities area curve (AUC) equal 1.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Normalize intensities by AUC — rescale_area","text":"","code":"rescale_area(x, y, ...) # S4 method for numeric,numeric rescale_area(x, y, method = c(\"rectangle\", \"trapezoid\"), ...) # S4 method for ANY,missing rescale_area(x, method = c(\"rectangle\", \"trapezoid\"), ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Normalize intensities by AUC — rescale_area","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. method character string specifying method integration. must one \"rectangle\" \"trapezoid\". unambiguous substring can given.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Normalize intensities by AUC — rescale_area","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Normalize intensities by AUC — rescale_area","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_area.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Normalize intensities by AUC — rescale_area","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":null,"dir":"Reference","previous_headings":"","what":"Rescales intensities to have specified minimum and maximum — rescale_range","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"Rescales intensities specified minimum maximum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"","code":"rescale_range(x, y, ...) rescale_min(x, y, ...) rescale_max(x, y, ...) # S4 method for numeric,numeric rescale_range(x, y, min = 0, max = 1) # S4 method for ANY,missing rescale_range(x, min = 0, max = 1) # S4 method for numeric,numeric rescale_min(x, y, min = 0) # S4 method for ANY,missing rescale_min(x, min = 0) # S4 method for numeric,numeric rescale_max(x, y, max = 1) # S4 method for ANY,missing rescale_max(x, max = 1)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. min legnth-one numeric vector specifying output minimum. max legnth-one numeric vector specifying output maximum.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_range.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rescales intensities to have specified minimum and maximum — rescale_range","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":null,"dir":"Reference","previous_headings":"","what":"Rescale intensities to sum to a specified value — rescale_total","title":"Rescale intensities to sum to a specified value — rescale_total","text":"Rescales intensities sum specified value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rescale intensities to sum to a specified value — rescale_total","text":"","code":"rescale_total(x, y, ...) # S4 method for numeric,numeric rescale_total(x, y, total = 1) # S4 method for ANY,missing rescale_total(x, total = 1)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rescale intensities to sum to a specified value — rescale_total","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. total legnth-one numeric vector specifying output total. Defaults 1, .e. normalizes total intensity.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rescale intensities to sum to a specified value — rescale_total","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rescale intensities to sum to a specified value — rescale_total","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_total.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rescale intensities to sum to a specified value — rescale_total","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Normalize by area under the curve BEGe_area <- rescale_area(BEGe) plot(BEGe_area, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") integrate_rectangle(BEGe) #> [1] 147922.1 integrate_rectangle(BEGe_area) #> [1] 1 ## Rescale so that intensities sum to 1 BEGe_total <- rescale_total(BEGe, total = 1) plot(BEGe_total, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Rescale intensities to 0-1 BEGe_range <- rescale_range(BEGe, min = 0, max = 1) plot(BEGe_range, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":null,"dir":"Reference","previous_headings":"","what":"Transform Intensities — rescale_transform","title":"Transform Intensities — rescale_transform","text":"Transform Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Transform Intensities — rescale_transform","text":"","code":"rescale_transform(x, y, ...) # S4 method for numeric,numeric rescale_transform(x, y, f, ...) # S4 method for ANY,missing rescale_transform(x, f, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Transform Intensities — rescale_transform","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed f. f function takes numeric vector intensities argument returns numeric vector.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Transform Intensities — rescale_transform","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Transform Intensities — rescale_transform","text":"Transformation intensities can used improve identification peaks low signal--noise ratio.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Transform Intensities — rescale_transform","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/rescale_transform.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Transform Intensities — rescale_transform","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Transform intensities BEGe_trans <- rescale_transform(BEGe, f = sqrt) plot(BEGe_trans, type = \"l\", xlab = \"Energy (keV)\", ylab = \"sqrt(Count)\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":null,"dir":"Reference","previous_headings":"","what":"Bind — signal_bind","title":"Bind — signal_bind","text":"Combines XY objects.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Bind — signal_bind","text":"","code":"signal_bind(...) # S4 method for ANY signal_bind(...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Bind — signal_bind","text":"... object can interpreted suitable way (see grDevices::xy.coords()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Bind — signal_bind","text":"Returns matrix intensities.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Bind — signal_bind","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_bind.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Bind — signal_bind","text":"","code":"## X-ray diffraction data(\"XRD\") XRD1 <- signal_drift(XRD, lag = 1500) ## Bind XRD_bind <- signal_bind(XRD, XRD1) XRD_bind[, 1:10] #> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] #> XRD 6780 6786 6773 6961 6958 6796 6920 6910 6785 6879 #> XRD1 8280 8286 8273 8461 8458 8296 8420 8410 8285 8379 ## Mean XRD_mean <- signal_mean(XRD, XRD1) plot(NULL, type = \"l\", xlim = c(10, 70) , ylim = c(3000, 36000), xlab = expression(2*theta), ylab = \"Count\") lines(XRD, type = \"l\") lines(XRD1, type = \"l\") lines(XRD_mean, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":null,"dir":"Reference","previous_headings":"","what":"Baseline Correction — signal_correct","title":"Baseline Correction — signal_correct","text":"Baseline Correction","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Baseline Correction — signal_correct","text":"","code":"signal_correct(x, y, ...) # S4 method for numeric,numeric signal_correct( x, y, method = c(\"linear\", \"polynomial\", \"asls\", \"rollingball\", \"rubberband\", \"SNIP\", \"4S\"), ... ) # S4 method for ANY,missing signal_correct( x, method = c(\"linear\", \"polynomial\", \"asls\", \"rollingball\", \"rubberband\", \"SNIP\", \"4S\"), ... )"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Baseline Correction — signal_correct","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed baseline_*() (see details). method character string specifying method baseline estimation (see details). unambiguous substring can given.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Baseline Correction — signal_correct","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Baseline Correction — signal_correct","text":"Available methods baseline estimation: asls Asymmetric Least Squares Smoothing (see baseline_asls()). linear Linear baseline estimation (see baseline_linear()). polynomial Polynomial baseline estimation (see baseline_polynomial()). rollingball Rolling ball baseline estimation (see baseline_rollingball()). rubberband Rubberband baseline estimation (see baseline_rubberband()). SNIP Sensitive Nonlinear Iterative Peak clipping algorithm (see baseline_snip()). 4S 4S Peak Filling (see baseline_peakfilling()).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Baseline Correction — signal_correct","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_correct.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Baseline Correction — signal_correct","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Drift baseline <- baseline_snip(BEGe) BEGe_drif <- signal_drift(BEGe, lag = baseline, subtract = TRUE) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_drif, type = \"l\", col = \"red\") ## Correct BEGe_corr <- signal_correct(BEGe, method = \"SNIP\") plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_corr, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":null,"dir":"Reference","previous_headings":"","what":"Drift Intensities — signal_drift","title":"Drift Intensities — signal_drift","text":"Drift Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Drift Intensities — signal_drift","text":"","code":"signal_drift(x, y, lag, ...) # S4 method for numeric,numeric,numeric signal_drift(x, y, lag) # S4 method for ANY,missing,ANY signal_drift(x, lag, subtract = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Drift Intensities — signal_drift","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). lag numeric vector specifying offset object can interpreted suitable way (see grDevices::xy.coords()) ... Currently used. subtract logical scalar: lag subtracted y?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Drift Intensities — signal_drift","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Drift Intensities — signal_drift","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_drift.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Drift Intensities — signal_drift","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Subset from 2.75 to 200 keV BEGe <- signal_select(BEGe, from = 3, to = 200) ## Drift BEGe_plus <- signal_drift(BEGe, lag = 250) BEGe_minus <- signal_drift(BEGe, lag = 250, subtract = TRUE) plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") lines(BEGe_plus, type = \"l\", col = \"red\") lines(BEGe_minus, type = \"l\", col = \"green\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":null,"dir":"Reference","previous_headings":"","what":"Mean Intensities — signal_mean","title":"Mean Intensities — signal_mean","text":"Mean Intensities","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Mean Intensities — signal_mean","text":"","code":"signal_mean(...) # S4 method for ANY signal_mean(...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Mean Intensities — signal_mean","text":"... object can interpreted suitable way (see grDevices::xy.coords()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Mean Intensities — signal_mean","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Mean Intensities — signal_mean","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_mean.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Mean Intensities — signal_mean","text":"","code":"## X-ray diffraction data(\"XRD\") XRD1 <- signal_drift(XRD, lag = 1500) ## Bind XRD_bind <- signal_bind(XRD, XRD1) XRD_bind[, 1:10] #> [,1] [,2] [,3] [,4] [,5] [,6] [,7] [,8] [,9] [,10] #> XRD 6780 6786 6773 6961 6958 6796 6920 6910 6785 6879 #> XRD1 8280 8286 8273 8461 8458 8296 8420 8410 8285 8379 ## Mean XRD_mean <- signal_mean(XRD, XRD1) plot(NULL, type = \"l\", xlim = c(10, 70) , ylim = c(3000, 36000), xlab = expression(2*theta), ylab = \"Count\") lines(XRD, type = \"l\") lines(XRD1, type = \"l\") lines(XRD_mean, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":null,"dir":"Reference","previous_headings":"","what":"Shift the X Scale — signal_shift","title":"Shift the X Scale — signal_shift","text":"Shifts x scale given value.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Shift the X Scale — signal_shift","text":"","code":"signal_shift(x, y, lag, ...) # S4 method for numeric,numeric signal_shift(x, y, lag) # S4 method for ANY,missing signal_shift(x, lag)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Shift the X Scale — signal_shift","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). lag numeric vector specifying offset. ... Currently used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Shift the X Scale — signal_shift","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Shift the X Scale — signal_shift","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/signal_shift.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Shift the X Scale — signal_shift","text":"","code":"## X-ray diffraction data(\"XRD\") ## Plot spectrum plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Shift by one degree XRD_offset <- signal_shift(XRD, lag = 1) lines(XRD_offset, type = \"l\", col = \"red\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":null,"dir":"Reference","previous_headings":"","what":"Penalized Likelihood Smoothing — smooth_likelihood","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Penalized Likelihood Smoothing","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"","code":"smooth_likelihood(x, y, ...) # S4 method for numeric,numeric smooth_likelihood(x, y, lambda, d = 2, SE = FALSE, progress = interactive()) # S4 method for ANY,missing smooth_likelihood(x, lambda, d = 2, SE = FALSE, progress = interactive())"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. d integer specifying order penalty. SE logical scalar: standard errors returned? progress logical scalar: progress bar displayed?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"de Rooi, J. J., van der Pers, N. M., Hendrikx, R. W. ., Delhez, R., Böttger . J. Eilers, P. H. C. (2014). Smoothing X-ray diffraction data Ka2 elimination using penalized likelihood composite link model. Journal Applied Crystallography, 47: 852-860. doi:10.1107/S1600576714005809","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"J. J. de Rooi et al. (original R code).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_likelihood.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Penalized Likelihood Smoothing — smooth_likelihood","text":"","code":"if (FALSE) { ## X-ray diffraction data(\"XRD\") ## Subset from 20 to 40 degrees XRD <- signal_select(XRD, from = 20, to = 40) ## Plot diffractogram plot(XRD, type = \"l\", xlab = expression(2*theta), ylab = \"Count\") ## Penalized likelihood smoothing lambda <- seq(from = 1, to = 8, length.out = 40) lambda <- 10^lambda likelihood <- smooth_likelihood(XRD, lambda = lambda, d = 3) lines(likelihood, col = \"red\") ## Strip ka2 ka2 <- ka2_strip_penalized(XRD, lambda = lambda, tau = 0.5, nseg = 1) lines(ka2, col = \"blue\") }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":null,"dir":"Reference","previous_headings":"","what":"Loess Smoothing — smooth_loess","title":"Loess Smoothing — smooth_loess","text":"Smoothes intensities loess fitting.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Loess Smoothing — smooth_loess","text":"","code":"smooth_loess(x, y, ...) # S4 method for numeric,numeric smooth_loess(x, y, span = 0.75, ...) # S4 method for ANY,missing smooth_loess(x, span = 0.75, ...)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Loess Smoothing — smooth_loess","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Extra arguments passed stats::loess(). span integer specifying degree smoothing (see stats::loess()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Loess Smoothing — smooth_loess","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Loess Smoothing — smooth_loess","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_loess.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Loess Smoothing — smooth_loess","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":null,"dir":"Reference","previous_headings":"","what":"Rectangular Smoothing — smooth_rectangular","title":"Rectangular Smoothing — smooth_rectangular","text":"Unweighted sliding-average rectangular Smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Rectangular Smoothing — smooth_rectangular","text":"","code":"smooth_rectangular(x, y, ...) # S4 method for numeric,numeric smooth_rectangular(x, y, m = 3) # S4 method for ANY,missing smooth_rectangular(x, m)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Rectangular Smoothing — smooth_rectangular","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Rectangular Smoothing — smooth_rectangular","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Rectangular Smoothing — smooth_rectangular","text":"replaces point signal average \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Rectangular Smoothing — smooth_rectangular","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Rectangular Smoothing — smooth_rectangular","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_rectangular.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Rectangular Smoothing — smooth_rectangular","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":null,"dir":"Reference","previous_headings":"","what":"Savitzky-Golay Filter — smooth_savitzky","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Savitzky-Golay Filter","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Savitzky-Golay Filter — smooth_savitzky","text":"","code":"smooth_savitzky(x, y, ...) # S4 method for numeric,numeric smooth_savitzky(x, y, m = 3, p = 2) # S4 method for ANY,missing smooth_savitzky(x, m, p)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Savitzky-Golay Filter — smooth_savitzky","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used). p integer giving degree polynomial used.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Savitzky-Golay Filter — smooth_savitzky","text":"method based least-squares fitting polynomials segments \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Savitzky-Golay Filter — smooth_savitzky","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, original \\((m - 1) / 2\\) points ends data series preserved.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Savitzky-Golay Filter — smooth_savitzky","text":"Gorry, P. . (1990). General Least-Squares Smoothing Differentiation Convolution (Savitzky-Golay) Method. Analytical Chemistry, 62(6), p. 570-573. doi:10.1021/ac00205a007 . Savitzky, . & Golay, M. J. E. (1964). Smoothing Differentiation Data Simplified Least Squares Procedures. Analytical Chemistry, 36(8), p. 1627-1639. doi:10.1021/ac60214a047 .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Savitzky-Golay Filter — smooth_savitzky","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_savitzky.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Savitzky-Golay Filter — smooth_savitzky","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":null,"dir":"Reference","previous_headings":"","what":"Triangular Smoothing — smooth_triangular","title":"Triangular Smoothing — smooth_triangular","text":"Weighted sliding-average triangular smoothing.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Triangular Smoothing — smooth_triangular","text":"","code":"smooth_triangular(x, y, ...) # S4 method for numeric,numeric smooth_triangular(x, y, m = 3) # S4 method for ANY,missing smooth_triangular(x, m)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Triangular Smoothing — smooth_triangular","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. m odd integer giving window size (.e. number adjacent points used; see window_sliding()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Triangular Smoothing — smooth_triangular","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"details","dir":"Reference","previous_headings":"","what":"Details","title":"Triangular Smoothing — smooth_triangular","text":"replaces point signal weighted mean \\(m\\) adjacent points.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"note","dir":"Reference","previous_headings":"","what":"Note","title":"Triangular Smoothing — smooth_triangular","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows used ends data series.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Triangular Smoothing — smooth_triangular","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_triangular.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Triangular Smoothing — smooth_triangular","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":null,"dir":"Reference","previous_headings":"","what":"Whittaker Smoothing — smooth_whittaker","title":"Whittaker Smoothing — smooth_whittaker","text":"Whittaker Smoothing","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Whittaker Smoothing — smooth_whittaker","text":"","code":"smooth_whittaker(x, y, ...) # S4 method for numeric,numeric smooth_whittaker(x, y, lambda = 1600, d = 2, sparse = FALSE) # S4 method for ANY,missing smooth_whittaker(x, lambda = 1600, d = 2, sparse = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Whittaker Smoothing — smooth_whittaker","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. lambda integer giving smoothing parameter. larger lambda , smoother curve. d integer specifying order penalty. sparse logical scalar: sparse matrices used computation? TRUE, Matrix required.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Whittaker Smoothing — smooth_whittaker","text":"Returns list two components x y.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"references","dir":"Reference","previous_headings":"","what":"References","title":"Whittaker Smoothing — smooth_whittaker","text":"Eilers, P. H. C. (2003). Perfect Smoother. Analytical Chemistry, 75(14): 3631-36. doi:10.1021/ac034173t .","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Whittaker Smoothing — smooth_whittaker","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/smooth_whittaker.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Whittaker Smoothing — smooth_whittaker","text":"","code":"## Simulate data with some noise x <- seq(-4, 4, length = 100) y <- dnorm(x) + rnorm(100, mean = 0, sd = 0.01) ## Plot spectrum plot(x, y, type = \"l\", xlab = \"\", ylab = \"\") ## Rectangular smoothing unweighted <- smooth_rectangular(x, y, m = 3) plot(unweighted, type = \"l\", xlab = \"\", ylab = \"\") ## Triangular smoothing weighted <- smooth_triangular(x, y, m = 5) plot(weighted, type = \"l\", xlab = \"\", ylab = \"\") ## Loess smoothing loess <- smooth_loess(x, y, span = 0.75) plot(loess, type = \"l\", xlab = \"\", ylab = \"\") ## Savitzky–Golay filter savitzky <- smooth_savitzky(x, y, m = 21, p = 2) plot(savitzky, type = \"l\", xlab = \"\", ylab = \"\") ## Whittaker smoothing whittaker <- smooth_whittaker(x, y, lambda = 1600, d = 2) plot(whittaker, type = \"l\", xlab = \"\", ylab = \"\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":null,"dir":"Reference","previous_headings":"","what":"Subset — subset","title":"Subset — subset","text":"signal_select() allows subset values x. signal_slice() allows subset position along x.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Subset — subset","text":"","code":"signal_select(x, y, ...) signal_slice(x, y, ...) # S4 method for numeric,numeric signal_select(x, y, from, to) # S4 method for ANY,missing signal_select(x, from, to) # S4 method for numeric,numeric signal_slice(x, y, subset) # S4 method for ANY,missing signal_slice(x, subset)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Subset — subset","text":"x, y numeric vector. y missing, attempt made interpret x suitable way (see grDevices::xy.coords()). ... Currently used. , numeric value giving first last value (x unit) selected. subset integer vector giving either positive values keep, negative values drop. values provided must either positive negative (coerced integer .integer()).","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Subset — subset","text":"Returns list two components x y.","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Subset — subset","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/subset.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Subset — subset","text":"","code":"## gamma-ray spectrometry data(\"BEGe\") ## Plot spectrum plot(BEGe, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Subset from 2.75 keV to 200 keV BEGe_1 <- signal_select(BEGe, from = 3, to = 200) ## Plot spectrum plot(BEGe_1, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\") ## Subset from the 20th to the 1250th value BEGe_2 <- signal_slice(BEGe, subset = 20:1250) ## Plot spectrum plot(BEGe_2, type = \"l\", xlab = \"Energy (keV)\", ylab = \"Count\")"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":null,"dir":"Reference","previous_headings":"","what":"Sliding Windows — window_sliding","title":"Sliding Windows — window_sliding","text":"\\((m - 1) / 2\\) points beginning end data series complete \\(m\\)-width window obtained. prevent data loss, progressively wider/narrower windows evaluated ends data series.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Sliding Windows — window_sliding","text":"","code":"window_sliding(n, m, ...) # S4 method for integer,integer window_sliding(n, m, i = NULL) # S4 method for numeric,numeric window_sliding(n, m, i = NULL)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Sliding Windows — window_sliding","text":"n integer giving length data series (coerced .integer() hence truncated toward zero). m odd integer giving window size, .e. number adjacent points used (coerced .integer() hence truncated toward zero). ... Currently used. vector integer specifying indices data points windows returned. NULL (default), windows evaluated data point.","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Sliding Windows — window_sliding","text":"Returns length-\\(n\\) list integer vectors (indices data points window).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Sliding Windows — window_sliding","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_sliding.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Sliding Windows — window_sliding","text":"","code":"## Length of the data series n <- 10 ## Progressive sliding windows sliding <- window_sliding(n = n, m = 5) plot(NULL, xlim = c(1, n), ylim = c(1, 10.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(sliding)) { w <- sliding[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) } ## Tumbling windows ## (compare with drop = TRUE) tumbling <- window_tumbling(n = n, m = 3, drop = FALSE) plot(NULL, xlim = c(1, n), ylim = c(1, 5.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(tumbling)) { w <- tumbling[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) }"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":null,"dir":"Reference","previous_headings":"","what":"Tumbling Windows — window_tumbling","title":"Tumbling Windows — window_tumbling","text":"Tumbling Windows","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"ref-usage","dir":"Reference","previous_headings":"","what":"Usage","title":"Tumbling Windows — window_tumbling","text":"","code":"window_tumbling(n, m, ...) # S4 method for integer,integer window_tumbling(n, m, drop = FALSE) # S4 method for numeric,numeric window_tumbling(n, m, drop = FALSE)"},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"arguments","dir":"Reference","previous_headings":"","what":"Arguments","title":"Tumbling Windows — window_tumbling","text":"n integer giving length data series (coerced .integer() hence truncated toward zero). m integer giving window size, .e. number adjacent points used (coerced .integer() hence truncated toward zero). ... Currently used. drop logical scalar: m multiple n, last data points removed windows length?","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"value","dir":"Reference","previous_headings":"","what":"Value","title":"Tumbling Windows — window_tumbling","text":"Returns list integer vectors (indices data points window).","code":""},{"path":[]},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"author","dir":"Reference","previous_headings":"","what":"Author","title":"Tumbling Windows — window_tumbling","text":"N. Frerebeau","code":""},{"path":"https://packages.tesselle.org/alkahest/dev/reference/window_tumbling.html","id":"ref-examples","dir":"Reference","previous_headings":"","what":"Examples","title":"Tumbling Windows — window_tumbling","text":"","code":"## Length of the data series n <- 10 ## Progressive sliding windows sliding <- window_sliding(n = n, m = 5) plot(NULL, xlim = c(1, n), ylim = c(1, 10.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(sliding)) { w <- sliding[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) } ## Tumbling windows ## (compare with drop = TRUE) tumbling <- window_tumbling(n = n, m = 3, drop = FALSE) plot(NULL, xlim = c(1, n), ylim = c(1, 5.5), xlab = \"Index\", ylab = \"Window\") for (i in seq_along(tumbling)) { w <- tumbling[[i]] text(x = w, y = rep(i, length(w)), labels = w, pos = 3) lines(w, rep(i, length(w)), type = \"l\", lwd = 2) }"}] diff --git a/alkahest/dev/sitemap.xml b/alkahest/dev/sitemap.xml index 3cba2bdc9..f66fb6495 100644 --- a/alkahest/dev/sitemap.xml +++ b/alkahest/dev/sitemap.xml @@ -45,6 +45,9 @@ https://packages.tesselle.org/alkahest/dev/reference/alkahest-package.html + + https://packages.tesselle.org/alkahest/dev/reference/baseline_asls.html + https://packages.tesselle.org/alkahest/dev/reference/baseline_linear.html

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